[gmx-users] spurious dihedral warnings

[Berk Hess]

>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
>
>
>Berk,
>
>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.

Berk.