Anthony Cruz wrote:
Hi users:
Hi Anthony,
How I can convert a topology generated by PRODRG topology generation server to
a gromos topology??? or I cant use it with the G43a1 GROMOS96 43a1
Forcefield????
did you try the beta version? It generates 43A1 topologies. There are
some issues with impropers and atom types in phosphate groups (see my
comment on this list a few months ago), but everything else IMHO is
parameterized very well. The charges sometimes aren't polar enough
(e.g. in hydroxyl groups), thus you should use standard 43A1 charge
group charges as far as possible. For unknown moieties you may need to
do some QM calculations (e.g. DFT/ESP).
Regards
Christian
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