[gmx-users] Constraint algorithm error

[Anton Feenstra]

nicolas Dinter wrote:

> Anton,
> 
> Seeing that it was a constraint error I ran a NPT simulation, without any
> constraint (mdp-itp),
> then my calcul runs for about 9.845ps (for a 10ps sim) and crash for
> pressure scaling error (tau_p=10 ps, ref_p=1bar), and thus with a very small
> time step (0.00001 ps)to avoid this error. But more surprizing the box size
> do not change at all! Being far from the equilibrium density I am surprized.

That is to be expected with tau_p = 10 ps if you only run for 10 ps!


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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