FEP restart?

From: Christopher Hartshorn (cmhartshorn_at_wsu.edu)
Date: Wed Mar 11 2009 - 19:34:59 CDT

Hello all. Recently, my dept. lost power during a snow storm here in
Pullman. Unfortunately, I did not have a few of the computers on a
power backup system and two sims were stopped before they had ripened,
if you will.

One of the sims was an FEP calculation, which brings me to my question
of can an FEP be restarted? I had the restart feature on, of course,
for the usual every 1000 steps, but the more I think about it the more
I wondered whether this matters. If my last restart file was from the
55000 n step of lambda step .50 to .54 (there are 80K total n steps/
lambda step) then my restart would be in the middle of the n
iterations and I could not start from this point (as far as I
understand, at least). I can only restart, I think, from the
beginning of the lambda step (as in at the n=0 point). Thus, am I
correct in my thinking about this, that I need to rerun the entire FEP
because I do not have a restart point at the beginning of some lambda
step? And, on that same note for the future, should I set my restart
step number to the same as my n iterations number (e.g. restart=80K
steps if n steps=80K) so that each restart file set will be only at
the beginning of the lambda step?
Thank you very much for any and all answers.



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