[gmx-users] spurious dihedral warnings
gmx3 at hotmail.com
Fri Feb 3 14:34:36 CET 2006
>From: "Moore, Jonathan (J)" <JMoore2 at dow.com>
>Reply-To: 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] spurious dihedral warnings
>Date: Fri, 3 Feb 2006 07:27:12 -0600
>I don't understand this:
> > Specifying nucleic_imp_10 twice has no effect,
> > as the the definition ends with a comment, so the
> > second definition will be hidden in the comment of the first.
>What do you mean by "...the definition ends with a comment, so the second
>definition will be hidden in the comment of the first"?
>Are you saying that something like (an example from my system) " 13 3
>4 7 1 gd_17 gd_17" is not an allowed format for specifying the A-
>and B-state dihedrals?
With the Gromos force-field there are no problems.
The problem is with Amber (and maybe other force-fields)
which has lines like:
#define nucleic_imp_10 180.00 4.18400 2 ; missing NA
impropers due to defined propers
Moving the comment to the next line would solve the problem.
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