Professor Walker and Professor Roe,
Thank you for your comments.
> 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.
> Set dt to > 0.0000 - I am betting that gives you a divide by zero somewhere.
I will consider the point.
IK
> -----Original Message-----
> From: Daniel Roe [mailto:daniel.r.roe.gmail.com]
> Sent: Wednesday, February 19, 2014 2:54 PM
> To: AMBER Mailing List
> Subject: Re: [AMBER] Print Pressure value by using PMEMD
>
> 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
> (801) 585-6208 (Fax)
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Received on Tue Feb 18 2014 - 22:30:02 PST
