[gmx-users] direction_periodic

[Berk Hess]

Yes.

Berk

> Date: Mon, 21 Sep 2009 14:42:43 +0200
> From: alexander.herz at mytum.de
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] direction_periodic
> 
> With master branch you mean the code I get via
> 
> |git clone git://git.gromacs.org/gromacs.git
> 
> right?
> 
> Alex
> |
> 
> 
> 
> Berk Hess schrieb:
> > I tested on your system and got good results.
> > There is still a tricky issue: the pull COM is still determined
> > in the "standard" way by summing distances from the pbcatom.
> > Therefore atoms should not change nearest image from he pbcatom.
> > This would result in nasty noise in the pull COM and force.
> >
> > I would suggest that you try to run the master branch and check
> > if that works.
> >
> > Berk
> >
> > > Date: Mon, 21 Sep 2009 14:31:34 +0200
> > > From: alexander.herz at mytum.de
> > > To: gmx-users at gromacs.org
> > > Subject: [gmx-users] direction_periodic
> > >
> > > Hey,
> > >
> > > 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,
> > > Alex
> > >
> > > 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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