[gmx-users] direction_periodic

Berk Hess gmx3 at hotmail.com
Fri Oct 2 10:01:29 CEST 2009


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.


> 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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