[gmx-users] NPT simulation problems
David van der Spoel
spoel at xray.bmc.uu.se
Fri May 14 09:38:54 CEST 2004
On Fri, 2004-05-14 at 09:26, nicolas Dinter wrote:
> I have checked the results, for the density (still increasing) after 300 ps
> I have 1.5979 (far from the 1.002 exp.value), conserning the pressure I have
> small fluctuations and sudenly a big jump and large fluctuations and
> conserning total energy I have small fluctuations (200 KJ.mol-1) around
> 23950 KJ.mol-1.
> I still beleave that there is something wrong on my itp file. I have try to
> run a simulation with take in account the charges. I will see.
do you have sufficient number of exclusions?
> gmx-users mailing list
> gmx-users at gromacs.org
> 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 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-users