[MMTK] restart from solvation example

Mats Olsson mats.olsson at hotmail.com
Tue Apr 10 12:14:54 UTC 2007


Dear All,

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?

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. I am trying to do FEP and need to calculate 
the energy for two solute charge-distributions at each X step. Is there any 
clear cut way of doing this (restarting every time seems very messy to me)?

Regards,
Mats

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