[gmx-users] special molecule

[Mark Abraham]

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