Re: [AMBER] Restarting MD production run

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Sat, 11 Oct 2014 11:07:07 -0600

Hi,

On Sat, Oct 11, 2014 at 6:21 AM, Soumendranath Bhakat
<bhakatsoumendranath.gmail.com> wrote:
> Due to exceed in walltime if the production run stops *can I restart the a
> continuation MD to finish the required number of steps by mentioning
> irest=1* ?

Sure, use irest=1 and ntx=5 (read coordinates and velocities from the
restart file). Have you tried this?

-Dan

-- 
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Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Sat Oct 11 2014 - 10:30:02 PDT