[gmx-users] force=nan in frame 0

[Dongsheng Zhang]

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]
> 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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