[gmx-users] direction_periodic

aherz alexander.herz at mytum.de
Mon Sep 21 14:31:34 CEST 2009


after some pain of merging the dev branch into our 4.0.5 version I got
the new pull mode "direction_periodic"
running over the weekend. There's some weird rotation of the pulled
objects going on and pbc seem weird as well (there are water molecules
in those positions where I'd expect the periodic image of my diamond
slab which leaves the box at one side). I guess you tested the new pull
mode somehow, so any ideas what's going on here? I'm still trying to
perform the same experiment for which I send you the input files while
ago and for which you kindly implemented the new pull mode.

Thx for your help,

Berk Hess schrieb:
> I have committed a new pull geometry direction_periodic to the git
> master branch. It is not documented yet.
> It works the same at direction, but allows distances to be larger
> than half the box and does not add the pull force to the virial.
> Berk

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