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Hello sir, I would like some help with an error that presented itself when I was working with some data...
I attach the .log
Attentively
[gmx_MMPBSA.log](https://github.com/Valdes-Tresanco-MS…
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Greetings,
I'm working with my own Protein-Ligand system. Ligand was parameterized using ACPYPE (ACPYPE - AnteChamber PYthon Parser interfacE) [Da Silva, A. W. S., & Vranken, W. F. (2012). ACPYPE-A…
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Hi Mario, after the installation I followed with the command gmx_MMPBSA_test to test all the examples and I encountered the error below, however I cannot identify the error in the installation steps
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i installed amber tools. it working nicely. during installation of gmx_MMPBSA tool encountered by following error
(base) kimlab@kimlab:~/Desktop$ amber.python -m pip install gmx_MMPBSA
WARNING: Va…
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This is in reference to issue #15 .
I also facing the same issue. gmx_MMPBSA worked perfectly fine with files in Protein-DNA examples but failed while running it for my files.
Command used: gmx_…
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Hello,
I would like to know if gmx_mmpbsa is compatible with charmm36 force field
Thanks...
Best regards
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Reported by user Gagandeep Singh
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- [x] I've read the [contribution guidelines][1] and agree with them
__I've found a bug and checked that ...__
- [ ] ... the problem doesn't occur with the default MkDocs template
- [x] ...…
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**Describe the issue**
I've tried to calculate Interaction entropy with gmx_MMPBSA, but I got the error below
**_If you will report an error, please complete this form_**
**To Reproduce**
Step…
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While following the Protein-DNA binding free energy calculation, it gave this error after executing command
gmx_MMPBSA -i mmpbsa.in -cs com.tpr -ci index.ndx -cg 1 12 -ct com_traj.xtc
"[INFO …