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**Describe the issue**
A clear and concise description of what the issue is.
I want to do a decomposition analysis with gb. do i need to define print_res?
this is my input file:
&general
startf…
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I try to use gmx_MMPBSA v1.4.3 to do MMGBSA computation and energy decomposition for a protein-ligand complex with multiple trajectories. The input files were from GROMACS 2020, and the MD simulation …
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!!! WARNING !!! APBS NOT available !
>> 0. set up environmets and parameters: OK !
>> 1. pre-processe trajectory: OK !
>> 2. generate qrv file: OK !
>> 3. run MM-PBSA calculatons
awk: …
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Hello,
I have a pretty complex anaconda environment which enable me to process proteins and ligands, run a virtual screening, prepare structures for MD simulations. I would like to analyze the resu…
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Dear All,
I was trying to install the gmx_MMPBSA and encountered several problems which I was able to solve following [this thread](https://groups.google.com/g/gmx_mmpbsa/c/wLll2_ueTIw).
After in…
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Hi Jason. In our project, we have reviewed some recent studies where they propose a new set of PBRadii for GAFF and CHARMM. The new PBRadii sets would not overlap with the existing ones, but we would …
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An error with qt.qpa.screen is obtained when running gmx_MMPBSA_test... see image attached...
![IMG_20220111_165534](https://user-images.githubusercontent.com/46581661/148978458-96ccca40-681f-40bb-…
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Create a conda package
Packages to be installed:
- `AmberTools >= 20` (if not installed by compilation)
- `mpi4py >= 3.0.3` (PyPi == conda) --> conda is preferred to avoid the incompatibility with …
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I am trying to do PBSA on a protein-protein complex using the CHARMM forcefield, but I'm getting numerous errors. I've been able to "fix" some of them, but I'm stuck here. The receptor for the system …
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The error is described below:
Prmto
![error_gmx_MMPBSA_PRMTOP](https://user-images.githubusercontent.com/12098453/140854989-cb6c3fe1-94b4-4dfd-a89b-670c29f3cdcb.png)
[gmx_MMPBSA.log](https://github…