[MMTK] restart from solvation example
mats.olsson at hotmail.com
Tue Apr 10 12:14:54 UTC 2007
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
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)?
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