[gmx-users] What molecule generator should be used if using GROMOS Force Field?

Christian Burisch burisch at bph.rub.de
Tue May 22 16:51:57 CEST 2007


a good place to start would be


It generates GROMOS topologies. Sometimes though the charges are, uhm, 
questionable. And phosphate parametrization as well. ;-) Check this list.

Good luck


WU Yanbin schrieb:
> Hi, Everyone,
>  If I use GROMOS force field, what molecule generator, specially the
> topology generation, should I use (just like for gromacs force field, there
> is PRODRG)?
>  I have tried to convert gromacs topology to GROMOS topology. The problem
> is that some atom type like "CS2" in PEO does noe exist in GROMOS force
> field. And GROMOS manual can not be downloaded for free. Where can I find
> description for each atom type in GROMOS? Any suggestions? Thanks in
> advance.
>                                             Yours Sincerely,
>                                                          WU Yanbin
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