Restarting an alchemic FEP calculation

From: Giovanni Bellesia (giovanni.bellesia_at_gmail.com)
Date: Mon Jun 27 2011 - 09:32:25 CDT

Hi all,

an alchemic FEP calculation I was running stopped a couple of
lambda-steps from the end due to a power outage.
Is there a safe way to restart it and complete it making use of the
free energy data that I already have ?

Thanks

Giovanni

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:30 CST