Re: FEP Restart file

From: Jérôme Hénin (
Date: Wed Jan 21 2015 - 08:57:20 CST

Hi Gouthami,

Please do not cross-post to vmd-l, this is a NAMD question.

You should restart from coordinates from the fourth window. Arguably the
best coordinates to restart from are the final coordinates from the
previous run, as they will have a little extra equilibration time at that
lambda value.


On 21 January 2015 at 15:26, g_at_ut#@m! <> wrote:

> Hai all,
> I am doing an FEP run for 5000 Equilibration steps for 1fs time step with delta lambda as 0.03125.
> My FEP run stopped after 140400 steps at 4th lambda window.
> I am trying to restart the run from the beginning of the same window.So Is it fine if i give the bin coordinate and velocity files of the previous run as input (because in previous run coordinates are already set for 140400 steps for that window)?
> Gouthami.

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