[gmx-developers] RasMol on Debian
David van der Spoel
spoel at xray.bmc.uu.se
Mon Nov 21 14:30:55 CET 2005
On Mon, 2005-11-21 at 13:05 +0000, Michael Bajomo wrote:
> This is not a gromacs developer question but I am desperate and you
> are the only one that can help me. I learning to use gromacs as part
> on my project and I ran the Ribonuclease s-peptide tutorial on the
> gromacs website ( www.gromacs.org). I modified the .mdp file so it
> runs for 1ns. When I check pressure using g_energy the average is
> 0.85bar but the RMSD is 345bar. The .mdp file specifies 1bar and
> berendsen P-coupling. I don't know what I have done wrong. Any advice
> will be appreciated.
The topic of this mail is a bit misplaced.
Otherwise the result is correct. The pressure does fluctuate that much.
> Thank you and kindest regards
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
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
More information about the gromacs.org_gmx-developers