[gmx-users] Long range energy
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?
Play online games with your friends with MSN Messenger
More information about the gromacs.org_gmx-users