[gmx-users] special molecule

Tamas Horvath hotafin at gmail.com
Tue Jun 13 13:08:41 CEST 2006

What I asked is, if I have to reorganise the pdb file, or renumber the
residues, etc.

On 6/13/06, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Tamas Horvath wrote:
> > So if I generate an .itp with PRODRG, and link it in the .top file, then
> > grompp can use the original .pdb file? Or it's not that simple?
> The order of the [ molecules ] section will have to correspond to the
> order in the structure file you supply with -c to grompp, but if you
> read the grompp manpage it is obvious that the format of that structure
> file is irrelevant.
> Mark
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