[gmx-users] topology transformation

Christian Burisch burisch at bph.rub.de
Thu May 11 00:33:22 CEST 2006

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).



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