[gmx-users] Topology and box for acetonitrile

[Christoph Freudenberger]

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