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ff_Mg_opc.itp
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; **************************************************************************************************
;
; Title of publication: "Magnesium Force Fields for OPC Water with Accurate Solvation, Ion-Binding,
' and Water-Exchange Properties: Successful Transfer from SPC/E"
; Authors: Kara K. Grotz and Nadine Schwierz
; * For implementation please cite: [1] K. K. Grotz, N. Schwierz (tba) *
; * doi: tba
; and [2] K. K. Grotz, N. Schwierz (tba) *
; * doi: tba
;
; These parameters have been optimized for SPC/E water and shown to be transferable to OPC water
; **************************************************************************************************
; **************************************************************************************************
; * Title of publication: "Systematic Optimization of Mg2+ Force Fields for Biomolecular *
; * Simulations with Accurate Solvation, Ion-pairing, and Water Exchange Properties *
; * in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D" *
; * Authors: Kara K. Grotz and Nadine Schwierz *
; * For implementation please cite: K. K. Grotz, N. Schwierz (tba) *
; * doi: tba *
; * *
; * Note 1: This force field for Magnesium was optimized with the SPC/E water model *
; * Note 2: Lorentz-Berthelot combination rules required *
; * Note 3: This force field was optimized to be used with Cl parameters of Smith-Dang (doi:10.1063/1.466363) *
; * Note 4: This force field was optimized to be used with paramBSC0chiOL3 parameters for RNA (amber14.ff)
; * *
; * Cl - Cl (Smith-Dang) *
; * mMg - MG with water exchange as in experiment *
; * nMg - MG with accellerated water exchange *
; * *
; **************************************************************************************************
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon
mMg 12 24.305 2 A 0.103643 290.584188
nMg 12 24.305 2 A 0.104643 470.698354
; Chloride parameters from Smith-Dang (doi:10.1063/1.466363)
Cl 17 35.45 -1 A 0.439443 0.4155978
; all atoms from the RNA (these parameters have just been copied from paramBSC0chiOL3 for RNA (amber14.ff))
C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CI 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
CP 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CS 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
C4 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
C5 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
[ nonbond_params ]
; i j func sigma epsilon
mMg mMg 1.000 0.103643 290.584188
mMg Cl 1.000 0.431753 1.0989365
mMg C 1.000 0.2444069295 4.96546278106
mMg CA 1.000 0.2444069295 4.96546278106
mMg CB 1.000 0.2444069295 4.96546278106
mMg CI 1.000 0.2444069295 5.60040398677
mMg CP 1.000 0.2444069295 4.96546278106
mMg CQ 1.000 0.2444069295 4.96546278106
mMg CS 1.000 0.2444069295 4.96546278106
mMg CT 1.000 0.2444069295 5.60040398677
mMg C4 1.000 0.2444069295 4.96546278106
mMg C5 1.000 0.2444069295 4.96546278106
mMg H 1.000 0.11600307345 2.12158448876
mMg HO 1.000 0.05710211085 0.0
mMg H1 1.000 0.1932611391 2.12158448876
mMg H2 1.000 0.183444312 2.12158448876
mMg HA 1.000 0.20032927665 2.0737487386
mMg H4 1.000 0.1954208631 2.0737487386
mMg H5 1.000 0.19051244955 2.0737487386
mMg NA 1.000 0.23616086085 6.98127854213
mMg NB 1.000 0.23616086085 6.98127854213
mMg NC 1.000 0.23616086085 6.98127854213
mMg N2 1.000 0.23616086085 6.98127854213
mMg N* 1.000 0.23616086085 6.98127854213
mMg O 1.000 0.22017890325 7.75925728609
mMg O2 1.000 0.22017890325 7.75925728609
mMg OH 1.000 0.2260492755 7.76664530386
mMg OS 1.000 0.2223876618 6.98127854213
mMg P 1.000 0.263254929 7.57225975152
nMg nMg 1.000 0.104643 470.698354
nMg Cl 1.000 0.432548 1.3986464
nMg C 1.000 0.2469141635 4.29467538672
nMg CA 1.000 0.2469141635 4.29467538672
nMg CB 1.000 0.2469141635 4.29467538672
nMg CI 1.000 0.2469141635 4.84384199784
nMg CP 1.000 0.2469141635 4.29467538672
nMg CQ 1.000 0.2469141635 4.29467538672
nMg CS 1.000 0.2469141635 4.29467538672
nMg CT 1.000 0.2469141635 4.84384199784
nMg C4 1.000 0.2469141635 4.29467538672
nMg C5 1.000 0.2469141635 4.29467538672
nMg H 1.000 0.11748484785 1.83497834672
nMg HO 1.000 0.05811349005 0.0
nMg H1 1.000 0.1953599123 1.83497834672
nMg H2 1.000 0.185464686 1.83497834672
nMg HA 1.000 0.20248449745 1.79360475722
nMg H4 1.000 0.1975368843 1.79360475722
nMg H5 1.000 0.19258927115 1.79360475722
nMg NA 1.000 0.23860224005 6.03817336766
nMg NB 1.000 0.23860224005 6.03817336766
nMg NC 1.000 0.23860224005 6.03817336766
nMg N2 1.000 0.23860224005 6.03817336766
nMg N* 1.000 0.23860224005 6.03817336766
nMg O 1.000 0.22249264725 6.71105448879
nMg O2 1.000 0.22249264725 6.71105448879
nMg OH 1.000 0.2284099015 6.71744445474
nMg OS 1.000 0.2247190454 6.03817336766
nMg P 1.000 0.265912687 6.54931856517