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Valdes-Tresanco-MS / gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/
GNU General Public License v3.0
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charmm36 force field #35

Closed julianaamorim closed 3 years ago

julianaamorim commented 3 years ago

Hello,

I would like to know if gmx_mmpbsa is compatible with charmm36 force field Thanks...

Best regards

Valdes-Tresanco-MS commented 3 years ago

Since gmx_MMPBSA converts the topology when it comes to charmm force field, it supports any version. For compatibility reasons, we recommend charmm27 or charmm36, lower versions may have incompatibility.

Note that although the charmm force field is supported, gmx_MMPBSA does not support pseudo atoms (like LP [lone pairs]) or rarely parameterized atoms.

You can consult the related information in these links:

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/howworks/#topology-preparation https://valdes-tresanco-ms.github.io/gmx_MMPBSA/examples/Protein_ligand_CHARMMff/ https://valdes-tresanco-ms.github.io/gmx_MMPBSA/examples/Protein_membrane_CHARMMff/ https://valdes-tresanco-ms.github.io/gmx_MMPBSA/examples/Ribosomal50S_Mycalamide_A/

HTH!

julianaamorim commented 3 years ago

Thank you very much for your prompt attention and the links

Have a great weekend