[gmx-users] questions related to genpairs=no
gmx3 at hotmail.com
Wed Feb 15 09:28:24 CET 2006
>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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