Problem with protein ligand gmx_mmpbsa calculation #216

drsandhyaks · 2022-04-11T08:30:46Z

drsandhyaks
Apr 11, 2022

Dear Valdes,
I conducted MD in charm 27 for protein and for ligand forcefield is from PRODRUG server
this command i used. in gromacs 2021
gmx_MMPBSA -O -i mmpbsa.in -cs md_0_1.tpr -ci index.ndx -cg 22 23 -ct md_0_1.xtc -cp topol.top
I got the error which is given
[INFO ] Starting
[INFO ] Command-line
gmx_MMPBSA -O -i mmpbsa.in -cs md_0_1.tpr -ci index.ndx -cg 22 23 -ct md_0_1.xtc -cp topol.top

[WARNING] protein_forcefield and ligand_forcefield variables are deprecate since version 1.4.1 and will be remove in the next version. Please, use forcefield instead.
[WARNING] entropy_seg variable is deprecate since version 1.4.2 and will be remove in v1.5.0. Please, use ie_segment instead.
[INFO ] Checking external programs...
[INFO ] cpptraj found! Using /opt/anaconda3/bin/cpptraj
[INFO ] tleap found! Using /opt/anaconda3/bin/tleap
[INFO ] parmchk2 found! Using /opt/anaconda3/bin/parmchk2
[INFO ] sander found! Using /opt/anaconda3/bin/sander
[INFO ] Using GROMACS version > 5.x.x!
[INFO ] gmx found! Using /usr/local/gromacs/bin/gmx
[INFO ] Checking external programs...Done.

[INFO ] Building AMBER Topologies from GROMACS files...
[INFO ] Checking gmxMMPBSA data folder exists in Amber data...
[INFO ] Get PDB files from GROMACS structures files...
[INFO ] Making gmx_MMPBSA index for complex...
[INFO ] Normal Complex: Saving group 22_23 in _GMXMMPBSA_COM_index.ndx file as _GMXMMPBSA_COM.pdb
[INFO ] No receptor structure file was defined. Using ST approach...
[INFO ] Using receptor structure from complex to generate AMBER topology
[INFO ] Normal Complex: Saving group 22 in _GMXMMPBSA_COM_index.ndx file as _GMXMMPBSA_REC.pdb
[INFO ] No ligand structure file was defined. Using ST approach...
[INFO ] Using ligand structure from complex to generate AMBER topology
[INFO ] Normal ligand: Saving group 23 in _GMXMMPBSA_COM_index.ndx file as _GMXMMPBSA_LIG.pdb
[INFO ] Building Normal Complex Amber Topology...
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:500: GromacsWarning: bond funct != 1; unknown functional
warnings.warn('bond funct != 1; unknown functional',
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py:548: GromacsWarning: angles funct != 1 or 5; unknown functional
warnings.warn('angles funct != 1 or 5; unknown '
File "/opt/anaconda3/bin/gmx_MMPBSA", line 8, in
sys.exit(gmxmmpbsa())
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/app.py", line 95, in gmxmmpbsa
app.make_prmtops()
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/main.py", line 576, in make_prmtops
self.FILES.mutant_receptor_prmtop, self.FILES.mutant_ligand_prmtop) = maketop.buildTopology()
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/make_top.py", line 117, in buildTopology
tops = self.gmxtop2prmtop()
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/make_top.py", line 318, in gmxtop2prmtop
com_top = self.cleantop(self.FILES.complex_top, self.indexes[0] + self.indexes[1])
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/make_top.py", line 598, in cleantop
rtemp_top = parmed.gromacs.GromacsTopologyFile(ttp_file.as_posix())
File "/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py", line 251, in init
self.read(fname, defines, parametrize)
File "/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py", line 460, in read
self.parametrize()
File "/opt/anaconda3/lib/python3.8/site-packages/parmed/gromacs/gromacstop.py", line 1013, in parametrize
raise ParameterError('Not all bond parameters found')
ParameterError: Not all bond parameters found
Exiting. All files have been retained.

I think it is the problem with topology of ligand.
How to rectifiy this??

Answered by marioernestovaldes

Apr 11, 2022

The error comes from using GROMOS force field parameters which are not supported in gmx_MMPBSA at the moment... isn't PRODRUG server used to generate GROMOS compatible parameters for small ligands? if you are using charmm27 for the protein, the ligand should be parameterised with CGenFF

View full answer

marioernestovaldes · 2022-04-11T09:00:05Z

marioernestovaldes
Apr 11, 2022
Collaborator

The error comes from using GROMOS force field parameters which are not supported in gmx_MMPBSA at the moment... isn't PRODRUG server used to generate GROMOS compatible parameters for small ligands? if you are using charmm27 for the protein, the ligand should be parameterised with CGenFF

0 replies

drsandhyaks · 2022-04-13T01:53:30Z

drsandhyaks
Apr 13, 2022
Author

Thanks.
I tried with charm27 and swissparm for ligand..
But i got this error.
[INFO ] Starting
[INFO ] Command-line
gmx_MMPBSA -O -i mmpbsa.in -cs md_0_1.tpr -ci index.ndx -cg 1 13 -ct md_0_1.xtc -lm LIG.mol2

[WARNING] protein_forcefield and ligand_forcefield variables are deprecate since version 1.4.1 and will b e remove in the next version. Please, use forcefield instead.
[WARNING] entropy_seg variable is deprecate since version 1.4.2 and will be remove in v1.5.0. Please, use ie_segment instead.
[INFO ] Checking external programs...
[INFO ] cpptraj found! Using /opt/anaconda3/bin/cpptraj
[INFO ] tleap found! Using /opt/anaconda3/bin/tleap
[INFO ] parmchk2 found! Using /opt/anaconda3/bin/parmchk2
[INFO ] mmpbsa_py_energy found! Using /opt/anaconda3/bin/mmpbsa_py_energy
[INFO ] Using GROMACS version > 5.x.x!
[INFO ] gmx found! Using /usr/local/gromacs/bin/gmx
[INFO ] Checking external programs...Done.

[INFO ] Building AMBER Topologies from GROMACS files...
[INFO ] Checking gmxMMPBSA data folder exists in Amber data...
[INFO ] Get PDB files from GROMACS structures files...
[INFO ] Making gmx_MMPBSA index for complex...
[INFO ] Normal Complex: Saving group 1_13 in _GMXMMPBSA_COM_index.ndx file as _GMXMMPBSA_COM.pdb
[INFO ] Generating ligand parameters from LIG.mol2 file...
[ERROR ] MMPBSA_Error /opt/anaconda3/bin/parmchk2 failed when querying LIG.mol2.
Check the gmx_MMPBSA.log file to report the problem.
File "/opt/anaconda3/bin/gmx_MMPBSA", line 8, in
sys.exit(gmxmmpbsa())
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/app.py", line 95, in gmxmmpbsa
app.make_prmtops()
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/main.py", line 576, in make_prmtops
self.FILES.mutant_receptor_prmtop, self.FILES.mutant_ligand_prmtop) = maketop.buildTopology()
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/make_top.py", line 115, in buildTopology
self.gmx2pdb()
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/make_top.py", line 181, in gmx2pdb
GMXMMPBSA_ERROR('%s failed when querying %s' % (parmchk2, self.FILES.ligand_mol2))
File "/opt/anaconda3/lib/python3.8/site-packages/GMXMMPBSA/exceptions.py", line 169, in init
raise exc(msg + '. Check the gmx_MMPBSA.log file to report the problem.')
MMPBSA_Error: /opt/anaconda3/bin/parmchk2 failed when querying LIG.mol2. Check the gmx_MMPBSA.log file to report the problem.
Exiting. All files have been retained.
(base) dcbsandhya@kugpu1:~/O/1e3g_F$ vi gmx_MMPBSA.log
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS: gmx editconf, version 2021
Executable: /usr/local/gromacs/bin/gmx_mpi
Data prefix: /usr/local/gromacs
Working dir: /home/dcbsandhya/O/1e3g_F
Command line:
gmx editconf -f md_0_1.tpr -o _GMXMMPBSA_COM.pdb -n _GMXMMPBSA_COM_index.ndx

Reading file md_0_1.tpr, VERSION 2021 (single precision)
Reading file md_0_1.tpr, VERSION 2021 (single precision)

Select a group for output:
Group 0 ( System) has 76236 elements
Group 1 ( GMXMMPBSA_REC) has 4108 elements
Group 2 ( Protein-H) has 2044 elements
Group 3 ( C-alpha) has 250 elements
Group 4 ( Backbone) has 750 elements
Group 5 ( MainChain) has 999 elements
Group 6 ( MainChain+Cb) has 1240 elements
Group 7 ( MainChain+H) has 1239 elements
Group 8 ( SideChain) has 2869 elements
Group 9 ( SideChain-H) has 1045 elements
Group 10 ( Prot-Masses) has 4108 elements
Group 11 ( non-Protein) has 72128 elements
Group 12 ( Other) has 30 elements
Group 13 ( GMXMMPBSA_LIG) has 30 elements
Group 14 ( CL) has 5 elements
Group 15 ( Water) has 72093 elements
Group 16 ( SOL) has 72093 elements
Group 17 ( non-Water) has 4143 elements
Group 18 ( Ion) has 5 elements
Group 19 ( LIG) has 30 elements
Group 20 ( CL) has 5 elements
Group 21 ( Water_and_ions) has 72098 elements
Group 22 ( Protein_LIG) has 4138 elements
Group 23 (GMXMMPBSA_REC_GMXMMPBSA_LIG) has 4138 elements
Select a group:
GROMACS reminds you: "Wicky-wicky Wa-wild West" (Will Smith)

Note that major changes are planned in future for editconf, to improve usability and utility.
Read 76236 atoms
Volume: 773.077 nm^3, corresponds to roughly 347800 electrons
Velocities found
Selected 23: 'GMXMMPBSA_REC_GMXMMPBSA_LIG'
Segmentation fault (core dumped)
~

given below is mmpbsa.in

Sample input file for GB calculation
This input file is meant to show only that gmx_MMPBSA works. Althought,
we tried to used the input files as recommended in the Amber manual,
some parameters have been changed to perform more expensive calculations
in a reasonable amount of time. Feel free to change the parameters
according to what is better for your system.

&general
sys_name="Prot-LIG",
startframe=49000,
endframe=50000,
interval=100,
/
&gb
igb=5, saltcon=0.150,
/

0 replies

marioernestovaldes · 2022-04-13T02:08:30Z

marioernestovaldes
Apr 13, 2022
Collaborator

if you are using charmm force field, you must define the topology file with the flag "-cp"... please, check this tutorial

cheers!

0 replies

drsandhyaks · 2022-04-13T04:07:34Z

drsandhyaks
Apr 13, 2022
Author

thank you so much now works.. 🙏

…

On Wed, Apr 13, 2022 at 7:38 AM Mario E. Valdés-Tresanco < ***@***.***> wrote: if you are using charmm force field, you must define the topology file with the flag "-cp"... please, check this tutorial <https://valdes-tresanco-ms.github.io/gmx_MMPBSA/examples/Protein_ligand_CHARMMff/> cheers! — Reply to this email directly, view it on GitHub <#216 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AV5PDGEVE3EY6D5JJ7HMG5DVEYUCTANCNFSM5TCM3S5A> . You are receiving this because you authored the thread.Message ID: <Valdes-Tresanco-MS/gmx_MMPBSA/repo-discussions/216/comments/2556279@ github.com>

0 replies

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

Problem with protein ligand gmx_mmpbsa calculation #216

{{title}}

Replies: 4 comments

{{title}}

{{title}}

{{title}}

{{title}}

Select a reply

Problem with protein ligand gmx_mmpbsa calculation #216

drsandhyaks Apr 11, 2022

Replies: 4 comments

marioernestovaldes Apr 11, 2022 Collaborator

drsandhyaks Apr 13, 2022 Author

marioernestovaldes Apr 13, 2022 Collaborator

drsandhyaks Apr 13, 2022 Author

drsandhyaks
Apr 11, 2022

marioernestovaldes
Apr 11, 2022
Collaborator

drsandhyaks
Apr 13, 2022
Author

marioernestovaldes
Apr 13, 2022
Collaborator

drsandhyaks
Apr 13, 2022
Author