[gmx-users] Fumbling in the dark with dihedral pulling

[Justin Lemkul]

On 4/6/20 2:33 AM, Marko Petrovic wrote:
> I figure it might be helpful to see my other files so I include a link:
> https://github.com/SpaceDucK77/StringMethodMaster/tree/master/Prototypes/P3_Pull_coordinates/manual_test_justin
>

Your dihedral definitions are simply incorrect.

pull_coord1_groups = 1 2 2 3 3 4
pull_coord2_groups = 2 3 3 4 4 5 should be
pull_coord1_groups = 1 2 3 2 3 4 pull_coord2_groups = 2 3 4 3 4 5 -Justin

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Justin A. Lemkul, Ph.D.
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