[gmx-users] NEW SOLVENT - DMF box equilibration

[David van der Spoel]

On Fri, 2003-07-11 at 15:52, jiri vondrasek wrote:
> Hello
> I have created a box of DMF (N,N-dimethylformamide)after a long "try and
> error" period. Now I am a little bit uncertain if I set up everything
> well. Would anybody tell me how to specify density or what kind of
> parameters can help me in setting up a density close to the experimental
> value? Does anybody have a mdp file for equilibration of solvent box?
> Getting such file with explanation will be greatly appreciated. thanks
> jiri
Check

http://www.gromacs.org/topologies/molecules.php

and see what others have done.

-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. 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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