[gmx-users] md simulation crashes with timestep higher than 0.1ps
David van der Spoel
spoel at xray.bmc.uu.se
Tue Mar 16 17:11:01 CET 2004
On Tue, 2004-03-16 at 17:05, Bamidele Adisa wrote:
> i'm running an md simulation of a phenylacetylene in water and observed
> that the simulation runs fine when i use a time step of 0.1ps
ps or fs ?
is this a flexible model or with constraints?
is the topology correct?
> but when i go higher than that it crashes and complains about bad contacts
> or asks me to reduce the timestep.
> what could be the reason for this and are there any suggestions for
> overcoming this problem?
> could it be due to my using spc water with the opls/aa forcefield?
> Bamidele Adisa
> Dept of Chemical Engineering
> Clemson University
> Clemson, SC 29634-0909
> 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, Assist. 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