[gmx-users] poly(lactic acid) .itp or .top file
obrien at CLEMSON.EDU
Fri Aug 30 22:27:30 CEST 2002
I am trying to develop an accurate topology file for poly(lactic acid).
Most features of the topology file are obvious, but I have some questions
about the dihedral parameters. How do I take quantum modeling (MP2 and DFT
level) information about the barrier for rotating the dihedral angle and
convert that into the parameters listed in the .itp file?
Same question for the improper dihedrals. How important is the force
constant value to successful modeling? Can you just make it large to
discourage (for example) a change of chirality? If it is important to have
these numbers accurately, does anybody know the best way to calculate them?
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