[gmx-users] special molecule

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jun 13 03:46:31 CEST 2006

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.


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