[Bulk] Re: [gmx-users] force=nan in frame 0

[Yang Ye]

You can send me the file off the list. To solve this kind of problem, 
start from simple case: two or a handful of atoms.

Regards,
Yang Ye

On 11/13/2007 5:36 AM, Dongsheng Zhang wrote:
> Dear Yang Ye,
>
> Thank you very much for your reply. You are very helpful in my 
> experience. I turned off the nb interaction
> by c6=0, c12 = 0. If you need my force field, I can give you the 
> package for testing.
>
> All the best!
>
> Dongsheng
>
> ----- Original Message ----
> From: Yang Ye <leafyoung at yahoo.com>
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Sent: Monday, November 12, 2007 2:33:38 PM
> Subject: Re: [gmx-users] force=nan in frame 0
>
> 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: gmx-users-bounces at gromacs.org 
> <mailto:gmx-users-bounces at gromacs.org> 
> [mailto: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?
> >
> > Mark
> > _______________________________________________
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