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Re: [lammps-users] Bugfix in fix restrain
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Re: [lammps-users] Bugfix in fix restrain


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 26 Apr 2018 09:58:26 -0400

On Thu, Apr 26, 2018 at 9:22 AM, Robert Meißner <robert.meissner@...7577...76...> wrote:
> Hej,
>
> I found a small glitch in fix restrain. If multiple restrains are applied
> energies will not be accumulated. I've attached a bugfix for that to this
> mail (Basically I've just added every time the energy is calculated a plus
> sign: energy += ...). I promise next time I find and fix a bug I'll send
> this over git :).
>
> Furthermore I've changed a bit the dihedral routine, so the multiplier can
> now be set for each dihedral restrain as the last input parameter.

if you change the behavior of a style, you also need to update the
documentation accordingly.
since it is also good practice to separate new features from bugfixes,
i'll selectively include the bugfix in branch of a pending pull
request with collected small bugfixes, but will wait for a pull
request from you with the new feature.

axel.

>
> Best
>
> Robert
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.