[gmx-users] constraint error

xiaoyi li 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.

Hi Anton,

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

best regards,

xiaoyi li <xiaoyi at xray.bmc.uu.se>

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