[MMTK] restart from solvation example

Konrad Hinsen hinsen at cnrs-orleans.fr
Wed Apr 11 10:10:18 UTC 2007


On 10.04.2007, at 14:14, Mats Olsson wrote:

> When I use the restart procedure as was posted previously, the  
> restart run will not have the same trajectory as if I ran one  
> continous run. Is there a way to include the correct velocities,  
> i.e. that the trajectories are the same?

Could you post the scripts that yield different trajectories but  
shouldn't?

> If this is not the case; is it possible to save the configuration  
> for every X step and once the simulation is finished read in these  
> configurations one by one and calculate the energy.

Of course, just open a trajectory file and write the configuration  
and energies as often as you would like. Then re-open the trajectory,  
read in step by step, and recover the configurations and the energies  
- or recalculate them, if you need individual energy terms or subsets.

Konrad.
--
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
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