[gmx-users] CHARMM force field in GROMACS

Mark Abraham Mark.Abraham at anu.edu.au
Wed May 24 15:22:14 CEST 2006


I am making available under GPL two perl scripts, one of which converts
a CHARMM27 .prm file into the necessary .itp files for pdb2gmx to use to
produce .top files, and another that massages that .top file into
something that will produce a .tpr file that will get CHARMM energy & 
force evaluations. I have submitted it for inclusion on the GROMACS web 
page and hopefully it will appear there shortly.

In the meantime, because I know there is interest in these scripts, if 
you want an email copy of the distribution that I hope will go up on the 
GROMACS web page, please email me off-list.


Mark Abraham

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