[gmx-users] crushing with longer time step

[David]

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,
> Abu
> 
> 
> __________________________________________________________________
> 
> DISCLAIMER:
> 
> This e-mail message is subject to http://www.hw.ac.uk/disclaim.htm
> __________________________________________________________________
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++