[gmx-users] Req for script to make rtp entro of ligand with ffoplsa compatiable

Steffen Wolf swolf at bph.rub.de
Wed Mar 22 15:17:08 CET 2006

Hi Raja,
an entry for a molecule in the rtp database you have to create on your 
own - the principles how to "explain" your ligand to Gromacs is simple, 
just take a look onto the aminoacids in there and how they are 
described. Will take you some time (roughly some days probably), but it 
will work. An other possibility would be to write an *.itp file 
especially for your ligand, which I find a better solution. This is 
described in the manual. Some kind of simple topology creater is the 
PRODRG Server () - there you can create a topology for your ligand.

Dipl.-Chem. Steffen Wolf
Department of Biophysics
University of Bochum
ND 04/67
44780 Bochum

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