[gmx-users] Toluene .rtp

[David van der Spoel]

Den 2019-11-28 kl. 12:50, skrev Iman Katouzian:
> Hello,
> 
> I wonder if somebody can help me where I can find the parameters for *toluene
> *solvent so that I can add it to the .rtp file for addition to my protein
> system as for the solvent I want to add this type and NOT water molecules.
> 
> Thanks
> 
Here is simulation data for toluene
http://virtualchemistry.org/molecule.php?filename=toluene.sdf
and here are input files:
http://virtualchemistry.org/ff.php
-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se