[gmx-users] shift cutoffs

Berk Hess gmx3 at hotmail.com
Thu Jan 13 16:30:51 CET 2005

>From: Marc Bruning <bruning at mpghdb.desy.de>
>Reply-To: bruning at mpghdb.desy.de,Discussion list for GROMACS users 
><gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: [gmx-users] shift cutoffs
>Date: Thu, 13 Jan 2005 11:53:26 +0100
>using shift cutoffs for vdw/coulombtype with rvdw = 1.0, rcoulomb = 1.2, 
>rlist =  1.5, I get the following error message from grompp:
>"checking input for internal consistency...
>ERROR: rcoulomb must be >= rlist
>ERROR: rvdw must be >= rlist"
>But in the mdp-options webpage it is noted that rlist should be 0.1 to 0.3
>larger than rcoulomb/rvwd when using shift cutoffs.
>Do I understand it wrong?

Which version of Gromasc are you using?
I thought this bug was fixed a long time ago.

You can fix it by removing the cut-off check in src/kernel/readir.c


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