[gmx-users] crushing with longer time step
spoel at xray.bmc.uu.se
Tue Jul 26 19:37:05 CEST 2005
On Tue, 2005-07-26 at 18:13 +0100, M.Naser wrote:
> Hi All,
> I have a water-vaccumme interface and have been using all-bond constrain
> with PME. It has been crushing when I use longer time step which 0.002 ns.
> However, it is ok when I use 0.001 ns time step. Is there anyway I can use
> longer time step for the system.
> I have also been trying to develop decane layer with a particular density.
> I am using the file dec50.gro which came with the pakage. I am strugling
> to fix the density. Is there any way I can fix the density?
Not sure what you want to do, but you can use
editconf -density XXX -f -o
it may explode or implode in a simulation however.
> with regards,
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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://xray.bmc.uu.se/~spoel
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