[gmx-users] How to use tabulated potentials to do coarse grained simulation?("Segmentation fault

[Berk Hess]

Hi,

I think not.
If mdrun could not read the table files it would complain about that.
Have a look in your md.log file to see what mdrun did.

At which step did it segfault?
Do you have the energies at step 0?
If so, do they look reasonable?
Did you energy minimize your system?

Berk.


> Date: Tue, 27 May 2008 21:51:11 +0800
> From: catfish.hku at gmail.com
> To: gmx3 at hotmail.com; gmx-users at gromacs.org
> Subject: RE: [gmx-users] How to use tabulated potentials to do coarse grained	simulation?("Segmentation fault" when running mdrun.)
> CC: 
> 
> Dear Berk and all GMX users,
> 
> Thanks a lot for your instructions. I have corrected my errors and are
> using h, h'' for my foces.
> C12 is set to 1 correspondingly.
> However I still get "Segmentation fault" when running mdrun.
> the version of GMX that I am using is 3.3 and I also tried 3.3.3
> Are there still anything wrong with my setting files?
> Need I specify energy groups in mdp file?
> 
> Thanks a lot
> 
> > Message: 4
> > Date: Mon, 26 May 2008 15:51:43 +0200
> > From: Berk Hess <gmx3 at hotmail.com>
> > Subject: RE: [gmx-users] How to use tabulated potentials to do coarse
> >        grained simulation?
> > To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> > Message-ID: <BLU134-W4011463649FCAAE70C23AC8EC20 at phx.gbl>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Hi,
> >
> > You potential is zero, since all your force-field parameters are zero.
> > Your should use g or h (not f, since this is the electrostatics function)
> > and set c6 or c12 (when using g or h) to 1.
> > See eq. 6.21 in the manual.
> >
> > Berk.
> >
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