[gmx-users] constraint error
xiaoyi at xray.bmc.uu.se
Mon Oct 27 12:13:00 CET 2003
On Thu, 2003-10-16 at 17:52, Anton Feenstra wrote:
> xiaoyi li wrote:
> > When I perform a MD run with position restraints, it stopped in a few steps. In the .log file, it shows:
> Have you run energy minimization? If not, do. If so, try it again, perhaps
> with a lower tolerance and/or larger nsteps. Also, it could help to first
> run md with position restraints, but *without* pressure coupling. If that
> works, continue the run *with* pcoupl.
Thanks for your advice. It works.
Could you tell me why I should run md 'without' pressure coupling first?
Could I run it with pressure coupling first, then EM, then long time md
xiaoyi li <xiaoyi at xray.bmc.uu.se>
More information about the gromacs.org_gmx-users