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GROMOS_54A7_ATB.lt
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# ####
# References for ATB
# 1. Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE.
# An Automated force field Topology Builder (ATB) and repository: version 1.0.
# Journal of Chemical Theory and Computation, 2011, 7(12), 4026-4037. DOI: 10.1021/ct200196m
# 2. Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE.
# Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane.
# Journal of Chemical Theory and Computation, 2018, DOI:10.1021/acs.jctc.8b00768
# ####
# References for GROMOS 54A7 force field parameters
# 1. Schmid N, Eichenberger AP, Choutko A, Riniker S, Winger M, Mark AE and van Gunsteren WF.
# Definition and testing of the GROMOS force-field versions 54A7 and 54B7.
# European Biophysics Journal, 2011, 40, 843-856. DOI: 10.1007/s00249-011-0700-9
# ####
# ATB modifications to GROMOS 54A7 force field
# 1. Additional bond and angle parameters, derived from the Hessian of a range of molecules optimised at
# B3LYP/6-31G* level of theory in PCM solvent water, have been added. New bond and angle parameters are
# introduced when matching to the existing parameters within a pre-defined criteria fails.
# 2. Torsional dihedral type 46 with phase shift 180, multiplicity 3 and force constant 1.0 kJ/mol added
# # ICP(H)[N] CP[N] PD[N] NP[N]
# 46 1.000 180.0 3
# 3. Additional Lennard-Jones atom types have been added where parameter refinement has been performed.
# 4. Polar hydrogen atom in GROMOS force field is represented by a point charge (no van der Waals, type 21).
# A special polar Hydrogen (HS14) type is added to the force field to prevent collapse of positively charged H
# onto a negatively charged atom at 4th position. Type 59 HS14: Special polar H atom parameters
####
# For this LAMMPS moltemplate version of the forcefield, the Lennard-Jones
# 1-4 interactions are uniformly scaled by 0.5 instead of using the usual
# GROMOS 1-4 Lennard-Jones parameters.
####
#| Instructions
#| ------------
#|
#| This file can be used as a building block to create LAMMPS systems
#| with the moltemplate.sh program (available at http://www.moltemplate.org).
#| Moltemplate provides a flexible means to build up complex system from
#| molecular template and force field files while avoiding clashes in type
#| numbers for atoms, bonds, etc.
#|
#| Moltemplate takes a LAMMPS-template (LT) file as input, which may itself call
#| on other LT files with an `import file.lt` statement, and generates a LAMMPS
#| input script (typically broken into multiple subscripts) and data file.
#|
#| The following is a simple example of a moltemplate script with the file
#| `GROMOS_54A7_ATB.lt` defining the forcefield `GROMOS_54A7_ATB`, and
#| the `my_molecule.lt` file defining the molecule `my_molecule`.
#| (Typically "my_molecule" is a 4-letter code, such as "54A7", and
#| "my_molecule.lt" is something like "54A7_allatom_optimized_geometry.lt".)
#|
#| ```
#| # system.lt
#| # simulation of a single molecule in a box of size 50x50x50 Angstroms^3
#|
#| write_once("Data Boundary") {
#| -25.0 25.0 xlo xhi
#| -25.0 25.0 ylo yhi
#| -25.0 25.0 zlo zhi
#| }
#|
#| write_once("In Init") {
#| # a variable named `cutoff` is required by GROMOS_54A7_ATB.lt
#| variable cutoff equal 14.0 # Angstroms
#| boundary p p p
#| }
#|
#| # import the forcefield file
#| import "GROMOS_54A7_ATB.lt"
#| # import molecule building block file
#| import "my_molecule.lt"
#|
#| # create a single copy of this molecule at position 0,0,0
#| mol1 = new my_molecule.move(0.0,0.0,0.0)
#| ```
#|
#| See the moltemplate manual for a detailed description of the LT file format.
#|
#| The file `system.lt` can be converted to a LAMMPS
#| input `system.in` and data file `system.data` with the
#| following shell command, assuming that all three LT files
#| `system.lt`, `GROMOS_54A7_ATB.lt` and `my_molecule.lt`
#| are located in the current directory:
#|
#| ```
#| moltemplate.sh system.lt \
#| -overlay-bonds -overlay-angles -overlay-dihedrals -overlay-impropers
#| ```
#| (The `-overlay-*` flags are required for cases where multiple bonded
#| interactions involve the same atoms.)
#|
#| To run a LAMMPS simulation, you need to create a file (eg "run.in")
#| containing links to the coordinate, topology, and force-field information
#| created by moltemplate.sh. Then you can run LAMMPS ("lmp_mpi") this way:
#| ```
#| lmp_mpi -i run.in
#| ```
#| At a minimum, the file should probably contain the following information:
#| ```
#| # "run.in" file
#| # Read the files generated by running moltemplate.sh:
#| include system.in.init # I assume your main LT file is named system.lt
#| read_data system.data # If not, change "system" to the name of this
#| include system.in.settings # file (ie. the one you ran moltemplate.sh on).
#| # Simulate the system at 300 degrees Kelvin, saving every 1000 timesteps.
#| minimize 1.0e-3 1.0e-5 100000 400000 # minimization beforehand is optional
#| dump mydump all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
#| fix myfxnvt all nvt temp 300.0 300.0 100.0
#| thermo 100 # Report status every 100 timesteps.
#| thermo_style custom step temp pe ke etotal epair ebond eangle edihed
#| timestep 1.0 # The timestep might need to be adjusted.
#| run 100000 # Simulation duration (in timesteps)
#| ```
#|
#|
GROMOS_54A7_ATB {
write_once("In Init") {
units real
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style harmonic
#pair_style lj/cut/coul/cut \$\{cutoff\} # for non-period sims
pair_style lj/cut/coul/long \$\{cutoff\}
kspace_style pppm 0.0001
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 1.0 angle yes dihedral yes
}
write_once("In Settings") {
# atom_id mass
mass @atom:O 15.999400000
mass @atom:OM 15.999400000
mass @atom:OA 15.999400000
mass @atom:OE 15.999400000
mass @atom:OW 15.999400000
mass @atom:N 14.006700000
mass @atom:NT 14.006700000
mass @atom:NL 14.006700000
mass @atom:NR 14.006700000
mass @atom:NZ 14.006700000
mass @atom:NE 14.006700000
mass @atom:C 12.011000000
mass @atom:CH0 12.011000000
mass @atom:CH1 13.019000000
mass @atom:CH2 14.027000000
mass @atom:CH3 15.035000000
mass @atom:CH4 16.043000000
mass @atom:CH2r 14.027000000
mass @atom:CR1 12.011000000
mass @atom:HC 1.008000000
mass @atom:H 1.008000000
mass @atom:DUM 1.000000000
mass @atom:S 32.060000000
mass @atom:CU1+ 63.546000000
mass @atom:CU2+ 63.546000000
mass @atom:FE 55.847000000
mass @atom:ZN2+ 65.370000000
mass @atom:MG2+ 24.305000000
mass @atom:CA2+ 40.080000000
mass @atom:AR 39.948000000
mass @atom:F 18.998400000
mass @atom:CL 35.453000000
mass @atom:BR 79.904000000
mass @atom:CMet 12.011000000
mass @atom:OMet 15.999400000
mass @atom:NA+ 22.989800000
mass @atom:CL- 35.453000000
mass @atom:CChl 12.011000000
mass @atom:CLChl 35.453000000
mass @atom:HChl 1.008000000
mass @atom:SDmso 32.060000000
mass @atom:CDmso 12.011000000
mass @atom:ODmso 15.999400000
mass @atom:CCl4 12.011000000
mass @atom:CLCl4 35.453000000
mass @atom:FTFE 18.998400000
mass @atom:CTFE 12.011000000
mass @atom:CHTFE 13.019000000
mass @atom:OTFE 15.999400000
mass @atom:CUrea 12.011000000
mass @atom:OUrea 15.999400000
mass @atom:NUrea 14.006700000
mass @atom:CH3p 15.035000000
mass @atom:I 126.904470000
mass @atom:CLOpt 35.453000000
mass @atom:B 10.811000000
mass @atom:SE 78.960000000
mass @atom:HS14 1.008000000
mass @atom:CLAro 35.453000000
mass @atom:BROpt 79.904000000
mass @atom:OEOpt 15.999400000
mass @atom:NOpt 14.006700000
mass @atom:CAro 12.011000000
mass @atom:CPos 12.011000000
mass @atom:NPri 14.006700000
mass @atom:NTer 14.006700000
mass @atom:OAlc 15.999400000
mass @atom:SI 28.080000000
mass @atom:P 30.973800000
# atom_i atom_j epsilon sigma
pair_coeff @atom:O @atom:O 3.057142739336137782E-01 2.760065475311210825E+00
pair_coeff @atom:O @atom:OM 3.550276087952778381E-01 2.692123523613648928E+00
pair_coeff @atom:OM @atom:OM 4.122954462841457168E-01 2.625854035428913935E+00
pair_coeff @atom:O @atom:OA 2.204919358198741963E-01 2.914561468303898728E+00
pair_coeff @atom:OM @atom:OA 1.353372555548385814E-01 3.161567388722811067E+00
pair_coeff @atom:OA @atom:OA 2.030610329881481768E-01 2.954841833242532800E+00
pair_coeff @atom:O @atom:OE 2.779220672123761116E-01 2.804259278747785356E+00
pair_coeff @atom:OM @atom:OE 3.227523716320707670E-01 2.735229449503375765E+00
pair_coeff @atom:OA @atom:OE 2.030610329881481768E-01 2.954841833242532800E+00
pair_coeff @atom:OE @atom:OE 2.526564247385237327E-01 2.849160707521389835E+00
pair_coeff @atom:O @atom:OW 1.928839685607480758E-01 3.016736863519489109E+00
pair_coeff @atom:OM @atom:OW 1.183915722290306144E-01 3.272402037762298210E+00
pair_coeff @atom:OA @atom:OW 1.776356026680076250E-01 3.058429331874637391E+00
pair_coeff @atom:OE @atom:OW 1.776356026680076250E-01 3.058429331874637391E+00
pair_coeff @atom:OW @atom:OW 1.553937103090970162E-01 3.165648283720967182E+00
pair_coeff @atom:O @atom:N 1.694765154967038112E-01 3.064144913095461664E+00
pair_coeff @atom:OM @atom:N 9.205677104655286824E-02 3.392227199027124662E+00
pair_coeff @atom:OA @atom:N 1.381226695164660401E-01 3.170419479686534814E+00
pair_coeff @atom:OE @atom:N 1.381226695164660401E-01 3.170419479686534814E+00
pair_coeff @atom:OW @atom:N 1.208282223360083590E-01 3.281564455306036798E+00
pair_coeff @atom:N @atom:N 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:O @atom:NT 1.295153862773237297E-01 3.204601223054668324E+00
pair_coeff @atom:OM @atom:NT 7.949613606375653674E-02 3.476187697824344891E+00
pair_coeff @atom:OA @atom:NT 1.192765986091082336E-01 3.248890049401691016E+00
pair_coeff @atom:OE @atom:NT 1.192765986091082336E-01 3.248890049401691016E+00
pair_coeff @atom:OW @atom:NT 1.043418826661619003E-01 3.362785957386363656E+00
pair_coeff @atom:N @atom:NT 8.113226830524199185E-02 3.485920696025768706E+00
pair_coeff @atom:NT @atom:NT 7.006222102981565780E-02 3.572200188298519929E+00
pair_coeff @atom:O @atom:NL 9.498357859321329699E-02 3.374577969603924643E+00
pair_coeff @atom:OM @atom:NL 3.498417334104661491E-02 3.985801065571819457E+00
pair_coeff @atom:OA @atom:NL 8.747468933197311003E-02 3.421215940224123120E+00
pair_coeff @atom:OE @atom:NL 8.747468933197311003E-02 3.421215940224123120E+00
pair_coeff @atom:OW @atom:NL 7.652191525386708992E-02 3.541153054130216749E+00
pair_coeff @atom:N @atom:NL 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:NT @atom:NL 5.138200694820247577E-02 3.761674922833770918E+00
pair_coeff @atom:NL @atom:NL 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:O @atom:NR 1.582887664986303011E-01 3.099220950402574282E+00
pair_coeff @atom:OM @atom:NR 9.715714619416199183E-02 3.361876561464794300E+00
pair_coeff @atom:OA @atom:NR 1.457753106303604218E-01 3.142053380689358466E+00
pair_coeff @atom:OE @atom:NR 1.457753106303604218E-01 3.142053380689358466E+00
pair_coeff @atom:OW @atom:NR 1.275226702872701012E-01 3.252203929734818200E+00
pair_coeff @atom:N @atom:NR 9.915676463161025855E-02 3.371289499249087385E+00
pair_coeff @atom:NT @atom:NR 8.562737496854166963E-02 3.454731772227725983E+00
pair_coeff @atom:NL @atom:NR 6.279712962164887835E-02 3.637975809775669589E+00
pair_coeff @atom:NR @atom:NR 1.046505125905587974E-01 3.341126193637144581E+00
pair_coeff @atom:O @atom:NZ 1.356655582513865699E-01 3.179918240687398701E+00
pair_coeff @atom:OM @atom:NZ 4.996808371058240883E-02 3.755883439744826191E+00
pair_coeff @atom:OA @atom:NZ 1.249405711687586185E-01 3.223865938686866883E+00
pair_coeff @atom:OE @atom:NZ 1.249405711687586185E-01 3.223865938686866883E+00
pair_coeff @atom:OW @atom:NZ 1.092966648039405131E-01 3.336884579737899870E+00
pair_coeff @atom:N @atom:NZ 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:NT @atom:NZ 7.338919800609181032E-02 3.544685827501989461E+00
pair_coeff @atom:NL @atom:NZ 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:NR @atom:NZ 8.969347936648916497E-02 3.428122195097171421E+00
pair_coeff @atom:NZ @atom:NZ 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:O @atom:NE 1.468798483487794293E-01 3.138102939733744545E+00
pair_coeff @atom:OM @atom:NE 5.409850998504587422E-02 3.706494309430008460E+00
pair_coeff @atom:OA @atom:NE 1.352683199952084137E-01 3.181472734127216206E+00
pair_coeff @atom:OE @atom:NE 1.352683199952084137E-01 3.181472734127216206E+00
pair_coeff @atom:OW @atom:NE 1.183312681445888304E-01 3.293005202223091565E+00
pair_coeff @atom:N @atom:NE 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:NT @atom:NE 7.945564380901472268E-02 3.498073904350435193E+00
pair_coeff @atom:NL @atom:NE 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:NR @atom:NE 9.710765810444493829E-02 3.383043060841536942E+00
pair_coeff @atom:NZ @atom:NE 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:NE @atom:NE 1.529146624006174071E-01 3.136473222385702364E+00
pair_coeff @atom:O @atom:C 1.423703976828447626E-01 3.143928959384971744E+00
pair_coeff @atom:OM @atom:C 1.653354984123153737E-01 3.066537799135407028E+00
pair_coeff @atom:OA @atom:C 1.294276342571315797E-01 3.194269134171567437E+00
pair_coeff @atom:OE @atom:C 1.294276342571315797E-01 3.194269134171567437E+00
pair_coeff @atom:OW @atom:C 1.015029251390483361E-01 3.367009660356621747E+00
pair_coeff @atom:N @atom:C 1.006900148654086141E-01 3.351458328501519368E+00
pair_coeff @atom:NT @atom:C 1.006900148654086141E-01 3.351458328501519368E+00
pair_coeff @atom:NL @atom:C 1.006900148654086141E-01 3.351458328501519368E+00
pair_coeff @atom:NR @atom:C 1.006900148654086141E-01 3.351458328501519368E+00
pair_coeff @atom:NZ @atom:C 1.006900148654086141E-01 3.351458328501519368E+00
pair_coeff @atom:NE @atom:C 1.006900148654086141E-01 3.351458328501519368E+00
pair_coeff @atom:C @atom:C 6.630154972997068241E-02 3.581179283634555510E+00
pair_coeff @atom:O @atom:CH0 2.260833879260638890E-02 4.280821861878790990E+00
pair_coeff @atom:OM @atom:CH0 2.625518382604388745E-02 4.175444871815595427E+00
pair_coeff @atom:OA @atom:CH0 2.055303526600580841E-02 4.349365815492619802E+00
pair_coeff @atom:OE @atom:CH0 2.055303526600580841E-02 4.349365815492619802E+00
pair_coeff @atom:OW @atom:CH0 1.611860721985387823E-02 4.584571963747981371E+00
pair_coeff @atom:N @atom:CH0 1.598951752723829639E-02 4.563397031920107594E+00
pair_coeff @atom:NT @atom:CH0 1.598951752723829639E-02 4.563397031920107594E+00
pair_coeff @atom:NL @atom:CH0 1.598951752723829639E-02 4.563397031920107594E+00
pair_coeff @atom:NR @atom:CH0 1.598951752723829639E-02 4.563397031920107594E+00
pair_coeff @atom:NZ @atom:CH0 1.598951752723829639E-02 4.563397031920107594E+00
pair_coeff @atom:NE @atom:CH0 1.598951752723829639E-02 4.563397031920107594E+00
pair_coeff @atom:C @atom:CH0 1.052864867392752299E-02 4.876188605638604123E+00
pair_coeff @atom:CH0 @atom:CH0 1.671943466637953492E-03 6.639493148644640463E+00
pair_coeff @atom:O @atom:CH1 8.326657659937299061E-02 3.721998163273249283E+00
pair_coeff @atom:OM @atom:CH1 9.669791731433396986E-02 3.630377213810442427E+00
pair_coeff @atom:OA @atom:CH1 7.569688781761180207E-02 3.781594305716371451E+00
pair_coeff @atom:OE @atom:CH1 7.569688781761180207E-02 3.781594305716371451E+00
pair_coeff @atom:OW @atom:CH1 5.936487660854102705E-02 3.986096356968000354E+00
pair_coeff @atom:N @atom:CH1 5.888943890049144064E-02 3.967685626525647269E+00
pair_coeff @atom:NT @atom:CH1 5.888943890049144064E-02 3.967685626525647269E+00
pair_coeff @atom:NL @atom:CH1 5.888943890049144064E-02 3.967685626525647269E+00
pair_coeff @atom:NR @atom:CH1 5.888943890049144064E-02 3.967685626525647269E+00
pair_coeff @atom:NZ @atom:CH1 5.888943890049144064E-02 3.967685626525647269E+00
pair_coeff @atom:NE @atom:CH1 5.888943890049144064E-02 3.967685626525647269E+00
pair_coeff @atom:C @atom:CH1 3.877704325548127218E-02 4.239645007324696735E+00
pair_coeff @atom:CH0 @atom:CH1 6.157772581688245907E-03 5.772765628111153013E+00
pair_coeff @atom:CH1 @atom:CH1 2.267909407489697785E-02 5.019181773522026546E+00
pair_coeff @atom:O @atom:CH2 1.731972553779473067E-01 3.351793382524915543E+00
pair_coeff @atom:OM @atom:CH2 2.011348918568659772E-01 3.269285418082499728E+00
pair_coeff @atom:OA @atom:CH2 1.574520503435884455E-01 3.405461854969619839E+00
pair_coeff @atom:OE @atom:CH2 1.574520503435884455E-01 3.405461854969619839E+00
pair_coeff @atom:OW @atom:CH2 1.234809225305322361E-01 3.589623316644059425E+00
pair_coeff @atom:N @atom:CH2 1.224919962470180784E-01 3.573043790873992709E+00
pair_coeff @atom:NT @atom:CH2 1.224919962470180784E-01 3.573043790873992709E+00
pair_coeff @atom:NL @atom:CH2 1.224919962470180784E-01 3.573043790873992709E+00
pair_coeff @atom:NR @atom:CH2 1.224919962470180784E-01 3.573043790873992709E+00
pair_coeff @atom:NZ @atom:CH2 1.224919962470180784E-01 3.573043790873992709E+00
pair_coeff @atom:NE @atom:CH2 1.224919962470180784E-01 3.573043790873992709E+00
pair_coeff @atom:C @atom:CH2 8.065754277175206377E-02 3.817953007077415251E+00
pair_coeff @atom:CH0 @atom:CH2 1.280837226587758920E-02 5.198583336794016851E+00
pair_coeff @atom:CH1 @atom:CH2 4.717327178141728083E-02 4.519953937695086132E+00
pair_coeff @atom:CH2 @atom:CH2 9.812197803026967424E-02 4.070381293353582564E+00
pair_coeff @atom:O @atom:CH3 2.517150719017874350E-01 3.216286733597559344E+00
pair_coeff @atom:OM @atom:CH3 2.923180488930291476E-01 3.137114409660223480E+00
pair_coeff @atom:OA @atom:CH3 2.288318835470794788E-01 3.267785491497223305E+00
pair_coeff @atom:OE @atom:CH3 2.288318835470794788E-01 3.267785491497223305E+00
pair_coeff @atom:OW @atom:CH3 1.794601723072659361E-01 3.444501654585188533E+00
pair_coeff @atom:N @atom:CH3 1.780229229119614787E-01 3.428592407594721170E+00
pair_coeff @atom:NT @atom:CH3 1.780229229119614787E-01 3.428592407594721170E+00
pair_coeff @atom:NL @atom:CH3 1.780229229119614787E-01 3.428592407594721170E+00
pair_coeff @atom:NR @atom:CH3 1.780229229119614787E-01 3.428592407594721170E+00
pair_coeff @atom:NZ @atom:CH3 1.780229229119614787E-01 3.428592407594721170E+00
pair_coeff @atom:NE @atom:CH3 1.780229229119614787E-01 3.428592407594721170E+00
pair_coeff @atom:C @atom:CH3 1.172230999498745652E-01 3.663600408719620116E+00
pair_coeff @atom:CH0 @atom:CH3 1.861496210673063006E-02 4.988414472922134912E+00
pair_coeff @atom:CH1 @atom:CH3 6.855895881485152277E-02 4.337220773235620719E+00
pair_coeff @atom:CH2 @atom:CH3 1.426049200441300291E-01 3.905823498176049124E+00
pair_coeff @atom:CH3 @atom:CH3 2.072539060975635561E-01 3.747918462531858008E+00
pair_coeff @atom:O @atom:CH4 3.038575184606040480E-01 3.199953592715625295E+00
pair_coeff @atom:OM @atom:CH4 3.528713488103634721E-01 3.121183326439165739E+00
pair_coeff @atom:OA @atom:CH4 2.762341076914582305E-01 3.251190826523163935E+00
pair_coeff @atom:OE @atom:CH4 2.762341076914582305E-01 3.251190826523163935E+00
pair_coeff @atom:OW @atom:CH4 2.166351113098009262E-01 3.427009578955020341E+00
pair_coeff @atom:N @atom:CH4 2.149001375898457467E-01 3.411181123260212722E+00
pair_coeff @atom:NT @atom:CH4 2.149001375898457467E-01 3.411181123260212722E+00
pair_coeff @atom:NL @atom:CH4 2.149001375898457467E-01 3.411181123260212722E+00
pair_coeff @atom:NR @atom:CH4 2.149001375898457467E-01 3.411181123260212722E+00
pair_coeff @atom:NZ @atom:CH4 2.149001375898457467E-01 3.411181123260212722E+00
pair_coeff @atom:NE @atom:CH4 2.149001375898457467E-01 3.411181123260212722E+00
pair_coeff @atom:C @atom:CH4 1.415057111515590771E-01 3.644995692608442361E+00
pair_coeff @atom:CH0 @atom:CH4 2.247102705950117241E-02 4.963082006288297876E+00
pair_coeff @atom:CH1 @atom:CH4 8.276085709262456791E-02 4.315195237643504100E+00
pair_coeff @atom:CH2 @atom:CH4 1.721453419435647891E-01 3.885988710192354478E+00
pair_coeff @atom:CH3 @atom:CH4 2.501862805523388245E-01 3.728885557404626905E+00
pair_coeff @atom:CH4 @atom:CH4 3.020120399909287934E-01 3.709949306321822071E+00
pair_coeff @atom:O @atom:CH2r 1.871351497334000635E-01 3.303836737441132154E+00
pair_coeff @atom:OM @atom:CH2r 2.173210425425619319E-01 3.222509276900889397E+00
pair_coeff @atom:OA @atom:CH2r 1.701228633940000401E-01 3.356737334425898833E+00
pair_coeff @atom:OE @atom:CH2r 1.701228633940000401E-01 3.356737334425898833E+00
pair_coeff @atom:OW @atom:CH2r 1.334179394271841901E-01 3.538263858666045536E+00
pair_coeff @atom:N @atom:CH2r 1.323494301847202848E-01 3.521921548721142159E+00
pair_coeff @atom:NT @atom:CH2r 1.323494301847202848E-01 3.521921548721142159E+00
pair_coeff @atom:NL @atom:CH2r 1.323494301847202848E-01 3.521921548721142159E+00
pair_coeff @atom:NR @atom:CH2r 1.323494301847202848E-01 3.521921548721142159E+00
pair_coeff @atom:NZ @atom:CH2r 1.323494301847202848E-01 3.521921548721142159E+00
pair_coeff @atom:NE @atom:CH2r 1.323494301847202848E-01 3.521921548721142159E+00
pair_coeff @atom:C @atom:CH2r 8.714838644978782634E-02 3.763326663382849269E+00
pair_coeff @atom:CH0 @atom:CH2r 1.383911457826323375E-02 5.124203269895830637E+00
pair_coeff @atom:CH1 @atom:CH2r 5.096949867344095775E-02 4.455283535302380749E+00
pair_coeff @atom:CH2 @atom:CH2r 1.060182565293115581E-01 4.012143267090165999E+00
pair_coeff @atom:CH3 @atom:CH2r 1.540809235512614617E-01 3.849939924851243589E+00
pair_coeff @atom:CH4 @atom:CH2r 1.859985845053877540E-01 3.830388928193292131E+00
pair_coeff @atom:CH2r @atom:CH2r 1.145499809843573136E-01 3.954738496352121491E+00
pair_coeff @atom:O @atom:CR1 1.916455257379301724E-01 3.213399033460031529E+00
pair_coeff @atom:OM @atom:CR1 2.225589661339335279E-01 3.134297793337560201E+00
pair_coeff @atom:OA @atom:CR1 1.742232052163001366E-01 3.264851553886924496E+00
pair_coeff @atom:OE @atom:CR1 1.742232052163001366E-01 3.264851553886924496E+00
pair_coeff @atom:OW @atom:CR1 1.366336104191038237E-01 3.441409054725308003E+00
pair_coeff @atom:N @atom:CR1 1.355393477120732659E-01 3.425514091640016634E+00
pair_coeff @atom:NT @atom:CR1 1.355393477120732659E-01 3.425514091640016634E+00
pair_coeff @atom:NL @atom:CR1 1.355393477120732659E-01 3.425514091640016634E+00
pair_coeff @atom:NR @atom:CR1 1.355393477120732659E-01 3.425514091640016634E+00
pair_coeff @atom:NZ @atom:CR1 1.355393477120732659E-01 3.425514091640016634E+00
pair_coeff @atom:NE @atom:CR1 1.355393477120732659E-01 3.425514091640016634E+00
pair_coeff @atom:C @atom:CR1 8.924885764206048899E-02 3.660311093966183371E+00
pair_coeff @atom:CH0 @atom:CR1 1.417266821800791839E-02 4.983935691534572499E+00
pair_coeff @atom:CH1 @atom:CR1 5.219797768503835894E-02 4.333326657424202644E+00
pair_coeff @atom:CH2 @atom:CR1 1.085735338300921060E-01 3.902316706653073286E+00
pair_coeff @atom:CH3 @atom:CR1 1.577946187139902257E-01 3.744553443938634096E+00
pair_coeff @atom:CH4 @atom:CR1 1.904815667437584348E-01 3.725537627251366946E+00
pair_coeff @atom:CH2r @atom:CR1 1.173108919424925706E-01 3.846483307649072980E+00
pair_coeff @atom:CR1 @atom:CR1 1.201383470349284138E-01 3.741191446582464053E+00
pair_coeff @atom:O @atom:HC 9.300420140216696108E-02 2.559445618447809156E+00
pair_coeff @atom:OM @atom:HC 1.080062726770026210E-01 2.496442138227286112E+00
pair_coeff @atom:OA @atom:HC 8.454927400196994569E-02 2.600427123263571172E+00
pair_coeff @atom:OE @atom:HC 8.454927400196994569E-02 2.600427123263571172E+00
pair_coeff @atom:OW @atom:HC 6.630731279946860957E-02 2.741053705029336207E+00
pair_coeff @atom:N @atom:HC 6.577627494299018163E-02 2.728393499060382865E+00
pair_coeff @atom:NT @atom:HC 6.577627494299018163E-02 2.728393499060382865E+00
pair_coeff @atom:NL @atom:HC 6.577627494299018163E-02 2.728393499060382865E+00
pair_coeff @atom:NR @atom:HC 6.577627494299018163E-02 2.728393499060382865E+00
pair_coeff @atom:NZ @atom:HC 6.577627494299018163E-02 2.728393499060382865E+00
pair_coeff @atom:NE @atom:HC 6.577627494299018163E-02 2.728393499060382865E+00
pair_coeff @atom:C @atom:HC 4.331183156556572822E-02 2.915407359639444529E+00
pair_coeff @atom:CH0 @atom:HC 6.877894405717501110E-03 3.969663348839890027E+00
pair_coeff @atom:CH1 @atom:HC 2.533130481764387168E-02 3.451458661424102736E+00
pair_coeff @atom:CH2 @atom:HC 5.268995854924014149E-02 3.108162818448523712E+00
pair_coeff @atom:CH3 @atom:HC 7.657659860592054557E-02 2.982505691119483604E+00
pair_coeff @atom:CH4 @atom:HC 9.243934043658488808E-02 2.967359751198966222E+00
pair_coeff @atom:CH2r @atom:HC 5.693013587912872792E-02 3.063691980262590153E+00
pair_coeff @atom:CR1 @atom:HC 5.830227959007599353E-02 2.979827888172235539E+00
pair_coeff @atom:HC @atom:HC 2.829367882355780447E-02 2.373408142809749322E+00
pair_coeff @atom:O @atom:H 0.000000000000000000E+00 0.000000000000000000E+00
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pair_coeff @atom:OA @atom:H 0.000000000000000000E+00 0.000000000000000000E+00
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pair_coeff @atom:OW @atom:H 0.000000000000000000E+00 0.000000000000000000E+00
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pair_coeff @atom:NZ @atom:H 0.000000000000000000E+00 0.000000000000000000E+00
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pair_coeff @atom:O @atom:S 3.731714874568097806E-01 3.021498329079459921E+00
pair_coeff @atom:OM @atom:S 4.333660288663451210E-01 2.947120929208018492E+00
pair_coeff @atom:OA @atom:S 3.392468067789179420E-01 3.069878160802191225E+00
pair_coeff @atom:OE @atom:S 3.392468067789179420E-01 3.069878160802191225E+00
pair_coeff @atom:OW @atom:S 2.660524812168876263E-01 3.235891839220214727E+00
pair_coeff @atom:N @atom:S 2.639217367579247409E-01 3.220946106087509531E+00
pair_coeff @atom:NT @atom:S 2.639217367579247409E-01 3.220946106087509531E+00
pair_coeff @atom:NL @atom:S 2.639217367579247409E-01 3.220946106087509531E+00
pair_coeff @atom:NR @atom:S 2.639217367579247409E-01 3.220946106087509531E+00
pair_coeff @atom:NZ @atom:S 2.639217367579247409E-01 3.220946106087509531E+00
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pair_coeff @atom:C @atom:S 1.737850588051431666E-01 3.441721286142719993E+00
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pair_coeff @atom:NR @atom:F 7.590927472598106573E-02 3.317640470558243848E+00
pair_coeff @atom:NZ @atom:F 6.506004412035899798E-02 3.404024952464428821E+00
pair_coeff @atom:NE @atom:F 7.043799131579189798E-02 3.359262692221449242E+00
pair_coeff @atom:C @atom:F 8.499913033581890653E-02 3.244824150032262100E+00
pair_coeff @atom:CH0 @atom:F 1.349781392048931411E-02 4.418202300006069727E+00
pair_coeff @atom:CH1 @atom:F 4.971248737222838665E-02 3.841444791719262675E+00
pair_coeff @atom:CH2 @atom:F 1.034036311148842646E-01 3.459359372949309286E+00
pair_coeff @atom:CH3 @atom:F 1.502809752047785663E-01 3.319504035055336644E+00
pair_coeff @atom:CH4 @atom:F 1.814114818495274339E-01 3.302646729860391872E+00
pair_coeff @atom:CH2r @atom:F 1.117249459261637351E-01 3.409863699817805127E+00
pair_coeff @atom:CR1 @atom:F 1.144177672156473091E-01 3.316523662640645131E+00
pair_coeff @atom:HC @atom:F 5.552612316481649046E-02 2.641583528356301613E+00
pair_coeff @atom:H @atom:F 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:DUM @atom:F 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:S @atom:F 2.227938701879095817E-01 3.118464467275081642E+00
pair_coeff @atom:CU1+ @atom:F 1.066111026131294215E-01 2.706851401515291577E+00
pair_coeff @atom:CU2+ @atom:F 5.863480344158913254E-02 2.990466271099721407E+00
pair_coeff @atom:FE @atom:F 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:ZN2+ @atom:F 2.468865591596759723E-01 2.353325024008075417E+00
pair_coeff @atom:MG2+ @atom:F 6.414413594489304371E-02 2.523626052896363436E+00
pair_coeff @atom:CA2+ @atom:F 8.167642784672754508E-02 3.044222254215389167E+00
pair_coeff @atom:AR @atom:F 1.610926433928725754E-01 3.166249521765611696E+00
pair_coeff @atom:F @atom:F 1.089695819670959825E-01 2.940060502624928240E+00
pair_coeff @atom:O @atom:CL 3.028875918701723902E-01 3.094659625059138719E+00
pair_coeff @atom:OM @atom:CL 3.517449679133345941E-01 3.018481281955716966E+00
pair_coeff @atom:OA @atom:CL 2.468521531134249269E-01 3.201992541656678348E+00
pair_coeff @atom:OE @atom:CL 2.753523562456112184E-01 3.144210905779225573E+00
pair_coeff @atom:OW @atom:CL 2.159436024870309834E-01 3.314244369926244271E+00
pair_coeff @atom:N @atom:CL 1.679095090878598429E-01 3.435601666955987898E+00
pair_coeff @atom:NT @atom:CL 1.449991894034274031E-01 3.520635720603371155E+00
pair_coeff @atom:NL @atom:CL 1.063390404686152813E-01 3.707375400182857383E+00
pair_coeff @atom:NR @atom:CL 1.772124802594848836E-01 3.404862953159864425E+00
pair_coeff @atom:NZ @atom:CL 1.518846257717465786E-01 3.493518527740791413E+00
pair_coeff @atom:NE @atom:CL 1.644396049182014208E-01 3.447579444541888805E+00
pair_coeff @atom:C @atom:CL 1.410540186851716171E-01 3.525057684932574986E+00
pair_coeff @atom:CH0 @atom:CL 2.239929855079176788E-02 4.799772576602748586E+00
pair_coeff @atom:CH1 @atom:CL 8.249668078937649751E-02 4.173204419770964790E+00
pair_coeff @atom:CH2 @atom:CL 1.715958464253498628E-01 3.758120865328633986E+00
pair_coeff @atom:CH3 @atom:CL 2.493876749186909880E-01 3.606187166974876845E+00
pair_coeff @atom:CH4 @atom:CL 3.010480042491057717E-01 3.587874010243685685E+00
pair_coeff @atom:CH2r @atom:CL 1.854048688263800759E-01 3.704350585376364968E+00
pair_coeff @atom:CR1 @atom:CL 1.898735411878733903E-01 3.602949399934630925E+00
pair_coeff @atom:HC @atom:CL 9.214426998795607893E-02 2.869719247168172060E+00
pair_coeff @atom:H @atom:CL 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:DUM @atom:CL 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:S @atom:CL 3.697210854307304562E-01 3.387785170252723521E+00
pair_coeff @atom:CU1+ @atom:CL 2.488868189752940496E-01 2.778015923822349631E+00
pair_coeff @atom:CU2+ @atom:CL 1.368847085539993957E-01 3.069087174906648396E+00
pair_coeff @atom:FE @atom:CL 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:ZN2+ @atom:CL 5.763640826414281326E-01 2.415195155140145822E+00
pair_coeff @atom:MG2+ @atom:CL 1.497464106452001675E-01 2.589973486093279487E+00
pair_coeff @atom:CA2+ @atom:CL 1.906760723205734864E-01 3.124256430600719447E+00
pair_coeff @atom:AR @atom:CL 2.673293790349109966E-01 3.439697096991523484E+00
pair_coeff @atom:F @atom:CL 1.808324084043584357E-01 3.193973660742658982E+00
pair_coeff @atom:CL @atom:CL 3.000870457518571288E-01 3.469815582505817453E+00
pair_coeff @atom:O @atom:BR 4.619134934213758870E-01 3.174341374980300667E+00
pair_coeff @atom:OM @atom:BR 5.364225913614864005E-01 3.096201580725539859E+00
pair_coeff @atom:OA @atom:BR 3.764576148503470665E-01 3.284437915256962270E+00
pair_coeff @atom:OE @atom:BR 4.199213576557962457E-01 3.225168509344078061E+00
pair_coeff @atom:OW @atom:BR 3.293210632726623621E-01 3.399580020064839836E+00
pair_coeff @atom:N @atom:BR 2.560674983169540231E-01 3.524062042578035125E+00
pair_coeff @atom:NT @atom:BR 2.211285107688185092E-01 3.611285565510714335E+00
pair_coeff @atom:NL @atom:BR 1.621705180019040737E-01 3.802833445749207453E+00
pair_coeff @atom:NR @atom:BR 2.702548339108319375E-01 3.492531863870627973E+00
pair_coeff @atom:NZ @atom:BR 2.316290266433154443E-01 3.583470155189018680E+00
pair_coeff @atom:NE @atom:BR 2.507757808618153450E-01 3.536348225738003670E+00
pair_coeff @atom:C @atom:BR 2.151119962679723108E-01 3.615821387226038297E+00
pair_coeff @atom:CH0 @atom:BR 3.415966358971698341E-02 4.923357824889950329E+00
pair_coeff @atom:CH1 @atom:BR 1.258101389489161837E-01 4.280656699257024300E+00
pair_coeff @atom:CH2 @atom:BR 2.616892834385430300E-01 3.854885512574417916E+00
pair_coeff @atom:CH3 @atom:BR 3.803243686103310317E-01 3.699039803071263677E+00
pair_coeff @atom:CH4 @atom:BR 4.591080620755257913E-01 3.680255116494558720E+00
pair_coeff @atom:CH2r @atom:BR 2.827484946746637862E-01 3.799730747567426459E+00
pair_coeff @atom:CR1 @atom:BR 2.895633663196458540E-01 3.695718669530379863E+00
pair_coeff @atom:HC @atom:BR 1.405230283158743487E-01 2.943609199247290142E+00
pair_coeff @atom:H @atom:BR 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:DUM @atom:BR 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:S @atom:BR 5.638367590708479593E-01 3.475014359704387434E+00
pair_coeff @atom:CU1+ @atom:BR 3.795605468998184961E-01 2.849544685281790724E+00
pair_coeff @atom:CU2+ @atom:BR 2.087536618246373654E-01 3.148110481630561619E+00
pair_coeff @atom:FE @atom:BR 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:ZN2+ @atom:BR 8.789740948174059598E-01 2.477381954232469763E+00
pair_coeff @atom:MG2+ @atom:BR 2.283681785752544047E-01 2.656660503285802832E+00
pair_coeff @atom:CA2+ @atom:BR 2.907872525699738975E-01 3.204700243411942928E+00
pair_coeff @atom:AR @atom:BR 4.076860547562866088E-01 3.528262922346804054E+00
pair_coeff @atom:F @atom:BR 2.757753428396018114E-01 3.276212563021035251E+00
pair_coeff @atom:CL @atom:BR 4.576425689077261438E-01 3.559156903043612541E+00
pair_coeff @atom:BR @atom:BR 6.979198997135206417E-01 3.650798597006346569E+00
pair_coeff @atom:O @atom:CMet 2.726298193589453134E-01 3.152721713066568121E+00
pair_coeff @atom:OM @atom:CMet 3.166064561130476629E-01 3.075114109819085950E+00
pair_coeff @atom:OA @atom:CMet 2.478452903263138885E-01 3.203202676262477233E+00
pair_coeff @atom:OE @atom:CMet 2.478452903263138885E-01 3.203202676262477233E+00
pair_coeff @atom:OW @atom:CMet 1.943713341779741421E-01 3.376426312885838499E+00
pair_coeff @atom:N @atom:CMet 1.928146652027906693E-01 3.360831487989961452E+00
pair_coeff @atom:NT @atom:CMet 1.928146652027906693E-01 3.360831487989961452E+00
pair_coeff @atom:NL @atom:CMet 1.928146652027906693E-01 3.360831487989961452E+00
pair_coeff @atom:NR @atom:CMet 1.928146652027906693E-01 3.360831487989961452E+00
pair_coeff @atom:NZ @atom:CMet 1.928146652027906693E-01 3.360831487989961452E+00
pair_coeff @atom:NE @atom:CMet 1.928146652027906693E-01 3.360831487989961452E+00
pair_coeff @atom:C @atom:CMet 1.269630472365963769E-01 3.591194913038851411E+00
pair_coeff @atom:CH0 @atom:CMet 2.016166023825427880E-02 4.889826040157090326E+00
pair_coeff @atom:CH1 @atom:CMet 7.425545246819055534E-02 4.251502194534839241E+00
pair_coeff @atom:CH2 @atom:CMet 1.544538167603142498E-01 3.828630831160853454E+00
pair_coeff @atom:CH3 @atom:CMet 2.244744208358758208E-01 3.673846548628572073E+00
pair_coeff @atom:CH4 @atom:CMet 2.709740023024271305E-01 3.655189799952984320E+00
pair_coeff @atom:CH2r @atom:CMet 1.668833496423683671E-01 3.773851711754483418E+00
pair_coeff @atom:CR1 @atom:CMet 1.709056119317078348E-01 3.670548034515104696E+00
pair_coeff @atom:HC @atom:CMet 8.293926973590307061E-02 2.923560997691061925E+00
pair_coeff @atom:H @atom:CMet 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:DUM @atom:CMet 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:S @atom:CMet 3.327868009112045500E-01 3.451346887707100741E+00
pair_coeff @atom:CU1+ @atom:CMet 7.040831098003642596E-01 2.338401712830169732E+00
pair_coeff @atom:CU2+ @atom:CMet 7.040831098003642596E-01 2.338401712830169732E+00
pair_coeff @atom:FE @atom:CMet 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:ZN2+ @atom:CMet 5.187866388494037917E-01 2.460509112293086442E+00
pair_coeff @atom:MG2+ @atom:CMet 1.347870892689141398E-01 2.638566639042558393E+00
pair_coeff @atom:CA2+ @atom:CMet 1.716279720534513720E-01 3.182873814678249147E+00
pair_coeff @atom:AR @atom:CMet 2.406237900523386375E-01 3.504232787426495133E+00
pair_coeff @atom:F @atom:CMet 1.627676674805978718E-01 3.253899081387234382E+00
pair_coeff @atom:CL @atom:CMet 2.701090413448035132E-01 3.534916356784718605E+00
pair_coeff @atom:BR @atom:CMet 4.119251307784054794E-01 3.625933901607006682E+00
pair_coeff @atom:CMet @atom:CMet 2.431257705023985027E-01 3.601238553560273559E+00
pair_coeff @atom:O @atom:OMet 1.774056427875315700E-01 3.022113465134438570E+00
pair_coeff @atom:OM @atom:OMet 1.088910246333028992E-01 3.278234300527326894E+00
pair_coeff @atom:OA @atom:OMet 1.633809098206280841E-01 3.063880240200058669E+00
pair_coeff @atom:OE @atom:OMet 1.633809098206280841E-01 3.063880240200058669E+00
pair_coeff @atom:OW @atom:OMet 1.429238586712428538E-01 3.171290283817308264E+00
pair_coeff @atom:N @atom:OMet 1.111321413093139809E-01 3.287413047857584036E+00
pair_coeff @atom:NT @atom:OMet 9.596877802844315519E-02 3.368779307561466041E+00
pair_coeff @atom:NL @atom:OMet 7.038127462972523785E-02 3.547464300384358893E+00
pair_coeff @atom:NR @atom:OMet 1.172893810776735740E-01 3.258000194272241412E+00
pair_coeff @atom:NZ @atom:OMet 1.005259546387323316E-01 3.342831766990879583E+00
pair_coeff @atom:NE @atom:OMet 1.088355597600791647E-01 3.298874185130554082E+00
pair_coeff @atom:C @atom:OMet 9.335763782481623640E-02 3.373010538257620983E+00
pair_coeff @atom:CH0 @atom:OMet 1.482514019187304057E-02 4.592742851080654276E+00
pair_coeff @atom:CH1 @atom:OMet 5.460103383565441393E-02 3.993200606718578349E+00
pair_coeff @atom:CH2 @atom:OMet 1.135719707396375816E-01 3.596020949382504384E+00
pair_coeff @atom:CH3 @atom:OMet 1.650590635421556873E-01 3.450640643166755339E+00
pair_coeff @atom:CH4 @atom:OMet 1.992508317774452642E-01 3.433117392155260461E+00
pair_coeff @atom:CH2r @atom:OMet 1.227115735956721548E-01 3.544569955630175073E+00
pair_coeff @atom:CR1 @atom:OMet 1.256691972052001172E-01 3.447542531497872709E+00
pair_coeff @atom:HC @atom:OMet 6.098636157519143897E-02 2.745938968293540228E+00
pair_coeff @atom:H @atom:OMet 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:DUM @atom:OMet 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:S @atom:OMet 2.447026147257768958E-01 3.241659031413521852E+00
pair_coeff @atom:CU1+ @atom:OMet 1.647275683589491391E-01 2.658191106078167110E+00
pair_coeff @atom:CU2+ @atom:OMet 9.059814930521523091E-02 2.936707512061449421E+00
pair_coeff @atom:FE @atom:OMet 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:ZN2+ @atom:OMet 3.814707995138282293E-01 2.311019971405739337E+00
pair_coeff @atom:MG2+ @atom:OMet 9.911076125937028081E-02 2.478259547281012942E+00
pair_coeff @atom:CA2+ @atom:OMet 1.262003583272166274E-01 2.989497139204101650E+00
pair_coeff @atom:AR @atom:OMet 1.769339121317631824E-01 3.291331828740973631E+00
pair_coeff @atom:F @atom:OMet 8.507700182510755105E-02 3.235098787405478848E+00
pair_coeff @atom:CL @atom:OMet 1.986148143410966516E-01 3.320151206497628849E+00
pair_coeff @atom:BR @atom:OMet 3.028940940468037857E-01 3.405638946730622507E+00
pair_coeff @atom:CMet @atom:OMet 1.787736520386526418E-01 3.382443973685540506E+00
pair_coeff @atom:OMet @atom:OMet 1.314546730163348442E-01 3.176942339410103067E+00
pair_coeff @atom:O @atom:NA+ 3.493138043396110115E-02 2.995467182793318806E+00
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pair_coeff @atom:CH0 @atom:NA+ 2.919087599988792053E-03 4.552248169414355949E+00
pair_coeff @atom:CH1 @atom:NA+ 1.075100800082823098E-02 3.957992150107363383E+00
pair_coeff @atom:CH2 @atom:NA+ 2.236245507304574984E-02 3.564314466278117433E+00
pair_coeff @atom:CH3 @atom:NA+ 3.250032440946476475E-02 3.420215993034873669E+00
pair_coeff @atom:CH4 @atom:NA+ 3.923272392714612089E-02 3.402847246312967755E+00
pair_coeff @atom:CH2r @atom:NA+ 2.416205366169842800E-02 3.513317121179974301E+00
pair_coeff @atom:CR1 @atom:NA+ 2.474441324091778208E-02 3.417145197732238238E+00
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pair_coeff @atom:CMet @atom:NA+ 3.520074306999246977E-02 3.352620620536940876E+00
pair_coeff @atom:OMet @atom:NA+ 2.588358025598428910E-02 3.148930915109191542E+00
pair_coeff @atom:NA+ @atom:NA+ 5.096507499468877836E-03 3.121166470390387637E+00
pair_coeff @atom:O @atom:CL- 2.226461306623754022E-01 3.362204455973978323E+00
pair_coeff @atom:OM @atom:CL- 2.585601331580250628E-01 3.279440211868734245E+00
pair_coeff @atom:OA @atom:CL- 1.814556892113898812E-01 3.478816702288478169E+00
pair_coeff @atom:OE @atom:CL- 2.024055733294321535E-01 3.416039629150127599E+00
pair_coeff @atom:OW @atom:CL- 1.587354808368636461E-01 3.600773118478173718E+00
pair_coeff @atom:N @atom:CL- 1.234266556414602978E-01 3.732622205057627429E+00
pair_coeff @atom:NT @atom:CL- 1.065857741828254851E-01 3.825007768809989717E+00
pair_coeff @atom:NL @atom:CL- 7.816753321752194228E-02 4.027891788010422580E+00
pair_coeff @atom:NR @atom:CL- 1.302650689360985159E-01 3.699226015163477044E+00
pair_coeff @atom:NZ @atom:CL- 1.116471098283786517E-01 3.795546193799352430E+00
pair_coeff @atom:NE @atom:CL- 1.208760039875793058E-01 3.745635506050692953E+00
pair_coeff @atom:C @atom:CL- 1.036857643481583074E-01 3.829812028396864854E+00
pair_coeff @atom:CH0 @atom:CL- 1.646524085418059336E-02 5.214730762000061581E+00
pair_coeff @atom:CH1 @atom:CL- 6.064152927768903800E-02 4.533993458352017392E+00
pair_coeff @atom:CH2 @atom:CL- 1.261364026450952358E-01 4.083024387295987268E+00
pair_coeff @atom:CH3 @atom:CL- 1.833194965587523484E-01 3.917955455811204413E+00
pair_coeff @atom:CH4 @atom:CL- 2.212938895114058557E-01 3.898059058590013226E+00
pair_coeff @atom:CH2r @atom:CL- 1.362871169309986807E-01 4.024605466717271263E+00
pair_coeff @atom:CR1 @atom:CL- 1.395719415233208360E-01 3.914437771771909880E+00
pair_coeff @atom:HC @atom:CL- 6.773326384502838249E-02 3.117817146058102118E+00
pair_coeff @atom:H @atom:CL- 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:DUM @atom:CL- 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:S @atom:CL- 2.717739891131936147E-01 3.680671794426697563E+00
pair_coeff @atom:CU1+ @atom:CL- 1.829513281662208113E-01 3.018185729444698318E+00
pair_coeff @atom:CU2+ @atom:CL- 1.006209944693221142E-01 3.334421172424263169E+00
pair_coeff @atom:FE @atom:CL- 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:ZN2+ @atom:CL- 4.236727957739777617E-01 2.623997756297280493E+00
pair_coeff @atom:MG2+ @atom:CL- 1.100753540442943462E-01 2.813886323808834078E+00
pair_coeff @atom:CA2+ @atom:CL- 1.401618648355585917E-01 3.394360015399224828E+00
pair_coeff @atom:AR @atom:CL- 1.965080559655630332E-01 3.737071700247052153E+00
pair_coeff @atom:F @atom:CL- 1.329259999757477217E-01 3.470104559304247438E+00
pair_coeff @atom:CL @atom:CL- 2.205875096632962662E-01 3.769794040818323477E+00
pair_coeff @atom:BR @atom:CL- 3.364031737469428962E-01 3.866859250698725603E+00
pair_coeff @atom:CMet @atom:CL- 1.985513257278677390E-01 3.840523019086392154E+00
pair_coeff @atom:OMet @atom:CL- 1.459974627294264860E-01 3.607190623033505794E+00
pair_coeff @atom:NA+ @atom:CL- 2.874707271347901050E-02 3.575385655778474892E+00
pair_coeff @atom:CL- @atom:CL- 1.621491167589119986E-01 4.095706752209074430E+00
pair_coeff @atom:O @atom:CChl 1.763627633860331279E-01 3.063392634298282680E+00
pair_coeff @atom:OM @atom:CChl 2.048110131065301875E-01 2.987983961478049899E+00
pair_coeff @atom:OA @atom:CChl 1.603297848963937400E-01 3.112443272096635738E+00
pair_coeff @atom:OE @atom:CChl 1.603297848963937400E-01 3.112443272096635738E+00
pair_coeff @atom:OW @atom:CChl 1.257377703556508686E-01 3.280758797795926274E+00
pair_coeff @atom:N @atom:CChl 1.247307695705341529E-01 3.265605835984801697E+00
pair_coeff @atom:NT @atom:CChl 1.247307695705341529E-01 3.265605835984801697E+00
pair_coeff @atom:NL @atom:CChl 1.247307695705341529E-01 3.265605835984801697E+00
pair_coeff @atom:NR @atom:CChl 1.247307695705341529E-01 3.265605835984801697E+00
pair_coeff @atom:NZ @atom:CChl 1.247307695705341529E-01 3.265605835984801697E+00
pair_coeff @atom:NE @atom:CChl 1.247307695705341529E-01 3.265605835984801697E+00
pair_coeff @atom:C @atom:CChl 8.213171219204309925E-02 3.489442153850004225E+00
pair_coeff @atom:CH0 @atom:CChl 1.304246953774084068E-02 4.751277923558641980E+00
pair_coeff @atom:CH1 @atom:CChl 4.803545270493036340E-02 4.131040317787165073E+00
pair_coeff @atom:CH2 @atom:CChl 9.991534309570471173E-02 3.720150573079720857E+00
pair_coeff @atom:CH3 @atom:CChl 1.452112951590650569E-01 3.569751941621275737E+00
pair_coeff @atom:CH4 @atom:CChl 1.752916242405209712E-01 3.551623812444546502E+00
pair_coeff @atom:CH2r @atom:CChl 1.079559410458155871E-01 3.666923562840495698E+00
pair_coeff @atom:CR1 @atom:CChl 1.105579208808877417E-01 3.566546887462056503E+00
pair_coeff @atom:HC @atom:CChl 5.365296737619508483E-02 2.840724948583317921E+00
pair_coeff @atom:H @atom:CChl 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:DUM @atom:CChl 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:S @atom:CChl 2.152779911056781903E-01 3.353556576335538608E+00
pair_coeff @atom:CU1+ @atom:CChl 4.554675757398939928E-01 2.272145541239902311E+00
pair_coeff @atom:CU2+ @atom:CChl 4.554675757398939928E-01 2.272145541239902311E+00
pair_coeff @atom:FE @atom:CChl 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:ZN2+ @atom:CChl 3.356002855827399101E-01 2.390793155000958237E+00
pair_coeff @atom:MG2+ @atom:CChl 8.719304288914962731E-02 2.563805607595497360E+00
pair_coeff @atom:CA2+ @atom:CChl 1.110252117573227587E-01 3.092690407585096501E+00
pair_coeff @atom:AR @atom:CChl 1.556582352210648112E-01 3.404944009291379192E+00
pair_coeff @atom:F @atom:CChl 1.052935283978697484E-01 3.161703247501671754E+00
pair_coeff @atom:CL @atom:CChl 1.747320856505523434E-01 3.434758191740909350E+00
pair_coeff @atom:BR @atom:CChl 2.664721509299896041E-01 3.523196849439405476E+00
pair_coeff @atom:CMet @atom:CChl 1.572767529134725395E-01 3.499201218301315031E+00
pair_coeff @atom:OMet @atom:CChl 1.156477136957594076E-01 3.286605954458409862E+00
pair_coeff @atom:NA+ @atom:CChl 2.277117131083897586E-02 3.257627614890140855E+00
pair_coeff @atom:CL- @atom:CChl 1.284417844007869070E-01 3.731705808274059954E+00
pair_coeff @atom:CChl @atom:CChl 1.017414853056947954E-01 3.400055004425153182E+00
pair_coeff @atom:O @atom:CLChl 3.025968882784489944E-01 3.081336470273898787E+00
pair_coeff @atom:OM @atom:CLChl 3.514073722894541785E-01 3.005486090817345968E+00
pair_coeff @atom:OA @atom:CLChl 2.750880802531354141E-01 3.130674422401240609E+00
pair_coeff @atom:OE @atom:CLChl 2.750880802531354141E-01 3.130674422401240609E+00
pair_coeff @atom:OW @atom:CLChl 2.157363454631790467E-01 3.299975857040665872E+00
pair_coeff @atom:N @atom:CLChl 2.140085697228813477E-01 3.284734136688360451E+00
pair_coeff @atom:NT @atom:CLChl 2.140085697228813477E-01 3.284734136688360451E+00
pair_coeff @atom:NL @atom:CLChl 2.140085697228813477E-01 3.284734136688360451E+00
pair_coeff @atom:NR @atom:CLChl 2.140085697228813477E-01 3.284734136688360451E+00
pair_coeff @atom:NZ @atom:CLChl 2.140085697228813477E-01 3.284734136688360451E+00
pair_coeff @atom:NE @atom:CLChl 2.140085697228813477E-01 3.284734136688360451E+00
pair_coeff @atom:C @atom:CLChl 1.409186387258750672E-01 3.509881576780662371E+00
pair_coeff @atom:CH0 @atom:CLChl 2.237780028966923282E-02 4.779108555120642698E+00
pair_coeff @atom:CH1 @atom:CLChl 8.241750263201898241E-02 4.155237904815708205E+00
pair_coeff @atom:CH2 @atom:CLChl 1.714311532183001030E-01 3.741941371601773980E+00
pair_coeff @atom:CH3 @atom:CLChl 2.491483191485096838E-01 3.590661779490871286E+00
pair_coeff @atom:CH4 @atom:CLChl 3.007590662454852626E-01 3.572427464716889212E+00
pair_coeff @atom:CH2r @atom:CLChl 1.852269220806647965E-01 3.688402583913419353E+00
pair_coeff @atom:CR1 @atom:CLChl 1.896913055272583803E-01 3.587437951712664219E+00
pair_coeff @atom:HC @atom:CLChl 9.205583232672064076E-02 2.857364507599851500E+00
pair_coeff @atom:H @atom:CLChl 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:DUM @atom:CLChl 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:S @atom:CLChl 3.693662367992399664E-01 3.373200048891741964E+00
pair_coeff @atom:CU1+ @atom:CLChl 7.814748900761182560E-01 2.285454643849949008E+00
pair_coeff @atom:CU2+ @atom:CLChl 7.814748900761182560E-01 2.285454643849949008E+00
pair_coeff @atom:FE @atom:CLChl 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff @atom:ZN2+ @atom:CLChl 5.758109034638668744E-01 2.404797236536131866E+00
pair_coeff @atom:MG2+ @atom:CLChl 1.496026879553617739E-01 2.578823110340977554E+00
pair_coeff @atom:CA2+ @atom:CLChl 1.904930664115593308E-01 3.110805855398001363E+00
pair_coeff @atom:AR @atom:CLChl 2.670728032862023649E-01 3.424888483964596109E+00
pair_coeff @atom:F @atom:CLChl 1.806588501866098206E-01 3.180222938331227489E+00
pair_coeff @atom:CL @atom:CLChl 2.997990300510781636E-01 3.454877303120381882E+00
pair_coeff @atom:BR @atom:CLChl 4.572033355350892392E-01 3.543833990649556398E+00
pair_coeff @atom:CMet @atom:CLChl 2.698497977488837352E-01 3.519697804995386647E+00
pair_coeff @atom:OMet @atom:CLChl 1.984241890350484927E-01 3.305857263449297090E+00
pair_coeff @atom:NA+ @atom:CLChl 3.906995699558794138E-02 3.276709183128165837E+00
pair_coeff @atom:CL- @atom:CLChl 2.203757955387509737E-01 3.753564291637640160E+00
pair_coeff @atom:CChl @atom:CLChl 1.745857558702323398E-01 3.420002180612172538E+00
pair_coeff @atom:CLChl @atom:CLChl 2.995112907802387481E-01 3.440003336141669088E+00
pair_coeff @atom:O @atom:HChl 7.770287548036601544E-02 2.465397265096893165E+00
pair_coeff @atom:OM @atom:HChl 9.023676167734992482E-02 2.404708885274443819E+00
pair_coeff @atom:OA @atom:HChl 7.063897770942365040E-02 2.504872880114495270E+00
pair_coeff @atom:OE @atom:HChl 7.063897770942365040E-02 2.504872880114495270E+00
pair_coeff @atom:OW @atom:HChl 5.539823784535763407E-02 2.640332054392829697E+00
pair_coeff @atom:N @atom:HChl 5.495456790555701410E-02 2.628137055231117181E+00
pair_coeff @atom:NT @atom:HChl 5.495456790555701410E-02 2.628137055231117181E+00
pair_coeff @atom:NL @atom:HChl 5.495456790555701410E-02 2.628137055231117181E+00
pair_coeff @atom:NR @atom:HChl 5.495456790555701410E-02 2.628137055231117181E+00
pair_coeff @atom:NZ @atom:HChl 5.495456790555701410E-02 2.628137055231117181E+00
pair_coeff @atom:NE @atom:HChl 5.495456790555701410E-02 2.628137055231117181E+00
pair_coeff @atom:C @atom:HChl 3.618604110595938922E-02 2.808278980140014092E+00
pair_coeff @atom:CH0 @atom:HChl 5.746322902807278477E-03 3.823795705227954755E+00
pair_coeff @atom:CH1 @atom:HChl 2.116372372780480487E-02 3.324632757632268287E+00
pair_coeff @atom:CH2 @atom:HChl 4.402125093804482719E-02 2.993951524832954014E+00
pair_coeff @atom:CH3 @atom:HChl 6.397799041847561374E-02 2.872911743474042101E+00
pair_coeff @atom:CH4 @atom:HChl 7.723094710927499995E-02 2.858322350135023004E+00
pair_coeff @atom:CH2r @atom:HChl 4.756382176938069029E-02 2.951114794077698278E+00
pair_coeff @atom:CR1 @atom:HChl 4.871021634409310186E-02 2.870332337990671334E+00