[gmx-users] Porting CHARMM topologies and parameters
jhenin at vitae.cmm.upenn.edu
Thu Aug 17 00:14:03 CEST 2006
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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