[gmx-users] Three-site model for acetonitrile

David spoel at xray.bmc.uu.se
Mon Feb 24 15:32:25 CET 2003

On Mon, 2003-02-24 at 15:50, Christoph Freudenberger wrote:
> 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.
you don't need more than 500 ps, if the density has converged.
Please do it for your other solvents too. If you can reproduce
literature values for energy and density, you can post the topologies on
the gromacs website. The more the merrier. 
> regards
> -- 
> Christoph Freudenberger
> Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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