[gmx-users] t_trxframe speed units

[Berk Hess]

Hi,

Could you mail me your input files?

Berk

> Date: Fri, 4 Sep 2009 10:05:27 +0200
> From: alexander.herz at mytum.de
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] t_trxframe speed units
> 
> Hi
> 
> yes, I tried pull_start=yes (you also suggested trying constraint
> instead of umbrella, which I tried as well).
> my box is rectangular.
> 
> Alex
> 
> Berk Hess schrieb:
> > Hi,
> >
> > The only thing I suggested was using pull_start=yes,
> > otherwise you will start at a "random" distance and you will have enormous  forces.
> > Did you try that?
> >
> > Do you have a rectangular or a triclinic box?
> >
> > Berk
> >
> >   
> >> Date: Thu, 3 Sep 2009 18:00:44 +0200
> >> From: alexander.herz at mytum.de
> >> To: gmx-users at gromacs.org
> >> Subject: Re: [gmx-users] t_trxframe speed units
> >>
> >> Hey,
> >>
> >> I tried everything you suggested and a couple more things and still it
> >> is not possible to get a reasonable speed
> >> for the pulled groups (always way beyond the 0.01nm/ps set in the mdp
> >> file and mostly containing some high frequence patttern probably related
> >> to pbc). (I tried: constraint, pbcatoms, direction,position and using no
> >> ref group).
> >>
> >> Can I send you a small sample system with the problem or is there
> >> something else I can do?
> >>
> >> Thx,
> >> Alex
> >>
> >> Berk Hess schrieb:
> >>     
> >>> But you can not talk about popping back, since there is pbc.
> >>> What matters is how the pull code determines the distance.
> >>> At least in 4.0.4 and 4.0.5 it add the rate*t before doing pbc,
> >>> such that it pulls smoothly even if the distance is larger than the box
> >>>       
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