[gmx-users] coarse-grained simulation of proteins
x.periole at rug.nl
Thu Jul 16 15:36:35 CEST 2009
> I'm trying a coarse-grained simulation with three beads
> representing the backbone structure of each residue. However, it's
> difficult to get the LJ parameters for -NH- and -CO- . Could anyone
> possibly know some work on this?
Well, there is no magic parameters for NH or CO for a Coarse-grain
These would be effective interaction and therefore depend entirely of
of the interaction you are using!
You'll have to parameterize them to reproduce data that you think
It is a very vague answer, sorry, but your question suggests that you
try some literature on the subject force field parameterization and
hope this helps.
> Thanks in advance.
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