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When the MMPBSA script is run using the ambertools20 package, the following output with error message appears:
```
Loading and checking parameter files for compatibility...
cpptraj found! Using /…
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### My Question is...
Helloo.. I have run a simulation for a protein-ligand complex using amber99SB force field(amber 99 for protein,acpype for ligand) in GROMACS and when I tried to run gmx_MMPBSA…
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during calculation of binding energy by g_mmpbsa for gromacs 2020.04 i get below error. what's solution for this error?
![1](https://user-images.githubusercontent.com/73783725/103009490-18c00300-454c…
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### Bug summary
Hi! I have been encountering this issue recently with the calculation. I have before hand removed pbc conditions and generated no pbc file for the execution of mmpbsa calculation but …
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Dear all,
I was trying to convert a .top and .gro file from Gromacs to Amber .prmtop by using parmed in order to then run MMPBSA calculation.
the complex.prmtop, rec.prmtop, lig.prmtop were generate…
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### My Question is...
I am trying to install the gmxMMPBSA in the HPC. I follow the https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/installation/#installing-gmx_mmpbsa-v15x step by step. Then I…
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### My Question is...
When I was performing MMPBSA calculations for a ligand embedded in a membrane, I referred to the content in this link. After running this command, I encountered the following er…
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### Bug summary
I get this error after I enter the following command in the Linux terminal: The complex index has fewer atoms than the topology. But after I checked m
[data.zip](https://github.com/V…
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### My Question is...
[INFO ] calculating complex contribution... 53%|#########################2 | 316/600 [elapsed: 1:49:59 remaining: 3:22:20]
[ERROR ] Cal…
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I get a memory allocation error when .tpr file is coming from a simulation run using gromacs-2019.x
Reading file step7.tpr, VERSION 2019.4 (single precision)
Reading file step7.tpr, VERSION 2019.4 (…