Restarting FEP calculations

From: Sadegh Faramarzi Ganjabad (
Date: Mon Oct 23 2017 - 15:10:55 CDT

Hello all,

I had a basic question; I'm trying to restart a FEP simulation. I used
coordinates, velocities and xsc files from the previous run as inputs. I am
wondering whether I should start from the last lambda value as well, or
NAMD will do it itself. If so, how if I am running from lambda=0 to
lambda=0.01 and the simulation stops in midway. How should I restart it? if
I use lambda=0 it will start everything over, except using restart
coordinates and velocities, because the starting lambda is the same.


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