[gmx-users] direction_periodic

[herz]

You did suggest that, but it crashes at step 0, as said :)

Alex

Berk Hess schrieb:
> Hi,
>
> Then you should use constraint pulling instead of an umbrella potential.
> I have been wondering all the time why you are using a potential
> and not a constraint. I think I had suggested using a constraint some
> time ago, but I am not sure that I did.
>
> Berk
>
> > Date: Fri, 2 Oct 2009 09:45:42 +0200
> > From: alexander.herz at mytum.de
> > To: gmx-users at gromacs.org
> > Subject: Re: [gmx-users] direction_periodic
> >
> > Hey,
> >
> > I want to pull the diamonds with more or less exactly the speed I give
> > for the pulling without the massive noise
> > (in gromacs 3.3 this worked using afm type pulling, after some
> > equilibration the slabs settled to an almost constant
> > pull speed without soo much fluctuation using the same parameters I use
> > noew for umbrella).
> > So I tried using a constraint rather than umbrella, which alwas crashes
> > at the first step (even if I did some equilibration
> > using umbrella pulling beforehands).
> >
> > So how can I achieve a pull speed which is about constant 0.01 nm/ps and
> > with fluctuations less than 10% of this speed?
> >
> > Thx,
> > Alex
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