[gmx-users] How to use tabulated potentials to do coarse grained simulation?("Segmentation fault" when running mdrun.)

Catfish SUN catfish.hku at gmail.com
Tue May 27 15:51:11 CEST 2008


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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