[gmx-users] Topolofy files

[MGiò]

Hi,
the easiest way to build a gromacs topology file for any molecule is to
submit your regular pdb file to the on-line tool prodrg

http://davapc1.bioch.dundee.ac.uk/programs/prodrg/

unluckily sometimes the topology could contain some errors of atom type
attribution, so take it carefully!

hope it helps,
MG


On 1/12/06, Roman Holomb <romhol at fy.chalmers.se> wrote:
>
> Dear Gromacs users,
>
> I'm trying to build the topology files for Butyl-3(Ethyl-3 and
> Hexyl-3)-methylimidazolium tetrafluoroborates.
>
> Can anyone know how to do it manually when pdb files of these systems
> have not all information?
> Maybe the proper pdb files excists?
>
> Thanks
>
> /Roman
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