[gmx-users] Topology and box for acetonitrile

[Christoph Freudenberger]

Christoph Freudenberger wrote:
> Hi there,
> 
> First of all thanks to everybody who helped to develop this topology.
> I have tested the model extensivly now and would like to post the
> results:
>         MD        expt.
> Density:    743 g/l        777 g/l
> DHvap        32.82 KJ/mol    32.94 KJ/mol
> 
> The density could be better, but i think the DHvap is quite
> nice.
> If you consider this agreement sufficient I will upload the topology
> and a equilib. box to the gromacs contribution site.
> 
> thanks again for your advice
I have uploaded the topology, an equilibrated box and a run input file
for Acetonitrile to the gromacs topologies:
http://www.gromacs.org/topologies/molecules.php

have fun with it.
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785