[gmx-users] spurious dihedral warnings
gmx3 at hotmail.com
Fri Feb 3 14:46:15 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 07:36:13 -0600
>What I meant to say is that I've used the format to define the A- and
>B-state bonded interactions for all atoms that are perturbed in any way,
>not "all" as I wrote below. I didn't specify B-state bonded parameters for
>atoms that were unperturbed.
Sorry, I misread your mail.
If all properties of the atoms involved don't change from the A to the B
and you specify only the A-state dihedral parameters,
grompp will silently copy the A-state parameters to the B-state.
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