Re: [AMBER] Print Pressure value by using PMEMD

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 18 Feb 2014 22:53:41 -0700

Hi,

I think the issue might be here:


On Tue, Feb 18, 2014 at 10:42 PM, kurisaki <
kurisaki.ncube.human.nagoya-u.ac.jp> wrote:

> T = 0.0000, DT = 0.00000,
>
>

Since you've specified you want to restart (irest = 1) the code is trying
to take at least 1 MD step. Set dt to something like 0.001.

-Dan

-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Tue Feb 18 2014 - 22:00:05 PST