[gmx-users] Porting CHARMM topologies and parameters

Jerome Henin jhenin at vitae.cmm.upenn.edu
Thu Aug 17 00:14:03 CEST 2006

Hi all,

As quite a few people have done before, I am about to try and convert a CHARMM 
topology into a GROMACS one. To that effect, I will probably need one or 
several programs that will do part of the job. When these are done, I suppose 
they might be of interest to others on this list.

Since I am not keen on the idea of reinventing the wheel, I would like to know 
if there is an existing base I can build on. Have you guys been doing 
something of the sort? Using what tools?

A side question: does is sound reasonable to emulate Urey-Bradley angle 
potentials by adding an extra "bond" term?


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