<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Dear Yang Ye,<br><br>Thank you very much for your reply. You are very helpful in my experience. I turned off the nb interaction<br>by c6=0, c12 = 0. If you need my force field, I can give you the package for testing.<br><br>All the best!<br><br>Dongsheng<br><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">----- Original Message ----<br>From: Yang Ye <leafyoung@yahoo.com><br>To: Discussion list for GROMACS users <gmx-users@gromacs.org><br>Sent: Monday, November 12, 2007 2:33:38 PM<br>Subject: Re: [gmx-users] force=nan in frame 0<br><br>
how do you turn off the interactions? e.g. setting rvdw=0 doesn't mean <br>turning of vdw interactions.<br><br>Regards,<br>Yang Ye<br><br>On 11/13/2007 12:55 AM, dongsheng zhang wrote:<br>> Dear Mark,<br>><br>> The installation works for other systems. The error happens in either
EM or<br>> MD. When I turn off all interaction potentials, the forces between
all<br>> particles should be zero, shouldn't they? Could you please tell me
why the<br>> initial forces are NaN? Thanks!<br>><br>> All the best!<br>><br>> Dongsheng<br>><br>> -----Original Message-----<br>> From: <a ymailto="mailto:gmx-users-bounces@gromacs.org" href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a>
[mailto:<a ymailto="mailto:gmx-users-bounces@gromacs.org" href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a>]<br>> On Behalf Of Mark Abraham<br>> Sent: Sunday, November 11, 2007 9:04 AM<br>> To: Discussion list for GROMACS users<br>> Subject: Re: [gmx-users] force=nan in frame 0<br>><br>><br>> dongsheng zhang wrote:<br>> <br>>> Dear Mark,<br>>><br>>> Thank you for your reply. I have used gromacs before. In fact, I
have <br>>> built this FF before, and using it successfully. My old computer was
<br>>> crashed, so I need to do it again. The potential energies looked
fine <br>>> in the md.log. Even I turn off all potentials. I still get the
initial <br>>> foce = nan. Could you please give me any suggest about it?<br>>> <br>><br>> Can't tell. You still haven't told us what you were trying to do when
it <br>> crashed. EM, MD? Did you minimize and/or equilibrate? Does this <br>> installation run other systems?<br>><br>> Mark<br>> _______________________________________________<br>> gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>> <a href="http://www.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>> Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before
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