[gmx-users] charmm to gromacs
Rebeca García Fandiño
regafan at hotmail.com
Mon Dec 1 16:49:45 CET 2014
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.
Dr. Rebeca Garcia
Santiago de Compostela University
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