[gmx-users] charmm to gromacs

Rebeca García Fandiño regafan at hotmail.com
Mon Dec 1 16:49:45 CET 2014

Dear users,
I am trying to generate .itp files for simulating a small molecule in GROMACS using the CHARMM force field. 
Starting from a pdb, and using MATCH

MATCH.pl -forcefield top_all36_cgenff test.pdb

I obtain 3 files: test.rtf, top_test.rtf and test.prm

>From these files, I would like to obtain the .itp files for gromacs, and for that, I have tested the sript "charmm2gromacs-pvm.py"

./charmm2gromacs-pvm.py test.prm top_test.rtf

This created a folder called cgenff-2b7.ff with 6 files:
aminoacids.rtp  atomtypes.atp  ffbonded.itp  ffnonbonded.itp  forcefield.doc  forcefield.itp

However, these files are empty :-(

Could anyone help me, please?

Thanks a lot in advance.

Best wishes,


Dr. Rebeca Garcia
Santiago de Compostela University

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