[gmx-users] questions related to genpairs=no
leafyoung81-group at yahoo.com
Wed Feb 15 11:03:23 CET 2006
It was the comb-rule setting we have left to "3" during 3.2.1, which shall
be "1". Gromacs 3.3 has no problem with comb-rule 3.
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Berk Hess
> Sent: Wednesday, February 15, 2006 4:28 PM
> To: gmx-users at gromacs.org
> Subject: RE: [gmx-users] questions related to genpairs=no
> >From: "Yang Ye" <leafyoung81-group at yahoo.com>
> >Reply-To: leafyoung81-group at yahoo.com,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] questions related to genpairs=no
> >Date: Wed, 15 Feb 2006 09:02:37 +0800
> >Note that 3.3 has serious problem with LJ in comb-rule 3. They will treat
> >the same as comb-rule 1 which results in near zero values for sigma and
> >epsilon. Use gmxdump to check the tpr generated. Use previous version
> >(3.2.1) 's grompp instead.
> I could not reproduce this problem.
> I assume you have entered c6 and c12 in the pairtypes section,
> this results in near zero parameters.
> You should enter sigma and epsilon.
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