[gmx-users] Long range energy

Berk Hess gmx3 at hotmail.com
Fri Jul 30 11:36:42 CEST 2004

>From: "nicolas Dinter" <dinter at rc.m-kagaku.co.jp>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Subject: RE: [gmx-users] Long range energy
>Date: Fri, 30 Jul 2004 18:28:48 +0900
>Here is the result of gmxcheck
>Reading file su17.tpr, VERSION 3.2.1 (single precision)
>Reading file su18.tpr, VERSION 3.2.1 (single precision)
>comparing inputrec
>inputrec->nstxout (100 - 10)
>inputrec->rlist (1.300000e+00 - 1.000000e+00)
>inputrec->vdwtype (0 - 2)

The extra energy terms are the result of your change of rlist,
not of the change in VdW type.
With 1.0 rlist is probably shorter than rvdw and rcoulomb,
this means you are using a twin-range setup.


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