[gmx-users] Three-site model for acetonitrile

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Mon Feb 24 15:50:06 CET 2003

Hi David,

David van der Spoel wrote:
> What is your potential energy. It should be roughly -30.5 kJ/mol at 25
> C. DHvap is 32.94 kJ/mol according to the handbook.
Thanks for the tip. I think I did not mention yet, that my system is
not pure mecn. I am accually simulating an organic salt in a
couple of solvents. May that would explain the differences
in the potential energies posted in the paralell mail.
But I will start a longterm run for pure MeCN using the (hopefully)
correct topology to get comparable data.

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

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