[gmx-users] generation of a box of water

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 25 13:00:27 CET 2007

K.F. Austen wrote:
> Hi,
> Thank you for the suggestion. The difficulty is that I want to have a 
> box with a higher than average density, and gromacs seems to have 
> problems with this. I have tried the genbox -cs -o water.pdb -box <x> 
> <y> <z> command and have tried -nmol and -maxsol, but i can't get it to 
> give me a dense enough water box. Does anyone have a suggestion for 
> getting around this? I want to have a density of one molecule per 28 
> Angs^3.
> Thanks,
> Kat
Do a simulation at high pressure.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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://folding.bmc.uu.se

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