[gmx-developers] incorrect distance restraints violation in energy output with checkpoints

[Berk Hess]

Hi,

This doesn't seem like something is missing, but rather that too much is 
done.
Could you file an issue on redmine with a short as possible simulation 
setup?

Thanks,

Berk

On 04/08/2011 04:13 PM, Daniel Larsson wrote:
> The distance restraint violations stored in the energy files of my simulations have non-continuous values. The jumps occur at the point of restarts with checkpoint files. The distance restraint energies does not have large jumps at these time points and the coordinates in the xtc files do not show any large shifts.
>
> Something perhaps missing in the checkpointing?
>
> Daniel
>
>
>  From mdout.mdp:
>
> ; NMR refinement stuff
> ; Distance restraints type: No, Simple or Ensemble
> disre                    = Simple
> ; Force weighting of pairs in one distance restraint: Conservative or Equal
> disre-weighting          = Conservative
> ; Use sqrt of the time averaged times the instantaneous violation
> disre-mixed              = no
> disre-fc                 = 100
> disre-tau                = 0
> ; Output frequency for pair distances to energy file
> nstdisreout              = 0
> ; Orientation restraints: No or Yes
> orire                    = no
> ; Orientation restraints force constant and tau for time averaging
> orire-fc                 = 0
> orire-tau                = 0
> orire-fitgrp             =
> ; Output frequency for trace(SD) and S to energy file
> nstorireout              = 100
> ; Dihedral angle restraints: No or Yes
> dihre                    = no
> dihre-fc                 = 1000
>