[gmx-users] Long range energy

Berk Hess gmx3 at hotmail.com
Fri Jul 30 11:06:44 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: <gmx-users at gromacs.org>
>Subject: [gmx-users] Long range energy
>Date: Fri, 30 Jul 2004 17:36:26 +0900
>dear Gromacs users,
>I would like to know why when I run my calculation with vdwtype = cutt-off 
>don't have long range energies (LJLR,coulLR) and when I run it with exactly
>the same file switching the vdw to vdwtype = shift I have it.

This seems impossible, you must have changed something else as well.

Could you run gmxcheck -s1 ... -s2 ...
on both tpr files and mail the differences?


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