how do you turn off the interactions? e.g. setting rvdw=0 doesn't mean
turning of vdw interactions.
Regards,
Yang Ye
On 11/13/2007 12:55 AM, dongsheng zhang wrote:
Dear Mark,
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!
Dongsheng
-----Original Message-----
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
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?
Mark
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