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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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Error: PrmtopError: provided receptor/ligand masks don't select every atom in the complex topology! #92

Closed tanush84 closed 2 years ago

tanush84 commented 2 years ago

The error is described below: Prmto error_gmx_MMPBSA_PRMTOP gmx_MMPBSA.log pError: provided receptor/ligand masks don't select every atom in the complex topology!

I am running Protein-Ligand system I am using Terminal for running command and command is below: gmx_MMPBSA -O -i mmpbsa.in -cs md.tpr -ci index.ndx -cg 1 13 -ct md_nojump.xtc -cp topol.top I am getting prmtop error. I am attaching the screenshot for the error. please assist. Regards Tanuj

marioernestovaldes commented 2 years ago

Hello Tanuj and welcome!

the fastest way to deal with these problems is to share with us the files you're using, so we can identify quickly what's going wrong... Please, send us the mmpbsa.in, md.tpr, index.ndx, md_nojump.xtc and the topol.top with all its files and folders associated...

looking forward to hearing from you soon!

Mario E.

marioernestovaldes commented 2 years ago

closing the issue as we didn't receive any information... feel free to reopen it if the issue persists...