[gmx-users] force=nan in frame 0
zhang21 at northwestern.edu
Mon Nov 12 17:55:24 CET 2007
The installation works for other systems. The error happens in either EM or
MD. When I turn off all interaction potentials, the forces between all
particles should be zero, shouldn't they? Could you please tell me why the
initial forces are NaN? Thanks!
All the best!
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of Mark Abraham
Sent: Sunday, November 11, 2007 9:04 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] force=nan in frame 0
dongsheng zhang wrote:
> Dear Mark,
> Thank you for your reply. I have used gromacs before. In fact, I have
> built this FF before, and using it successfully. My old computer was
> crashed, so I need to do it again. The potential energies looked fine
> in the md.log. Even I turn off all potentials. I still get the initial
> foce = nan. Could you please give me any suggest about it?
Can't tell. You still haven't told us what you were trying to do when it
crashed. EM, MD? Did you minimize and/or equilibrate? Does this
installation run other systems?
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