[gmx-users] Acceleration Line

[David]

On Fri, 2003-11-07 at 17:25, Albert Sun wrote:
> How to avoid removing the centre of mass motion?
nstcomm = 0
> 
> David <spoel at xray.bmc.uu.se> wrote:
>         On Fri, 2003-11-07 at 03:13, Albert Sun wrote:
>         > Dear Users,
>         > 
>         > I found that accelerate line did not work when mdrun.
>         > 
>         > In these mdruns, I did not apply pressure coupling, and
>         temperature
>         > coupling.
>         > 
>         > I tested 4 accelerate values respectively from 1.0e-5, 1.0,
>         1.0e10 
>         > to 1.0e+25 for whole system.
>         > 
>         > the system has no movement.
>         > 
>         > Do you think it is right?
>         you probably are removing the center of mass motion
>         units are MD units (chapter 2)
>         > 
>         > Thanks
>         > 
>         > Albert
>         > 
>         > 
>         > 
>         > 
>         > 
>         > 
>         > 
>         > 
>         > 
>         >
>         ______________________________________________________________________
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>         -- 
>         David.
>         ________________________________________________________________________
>         David van der Spoel, PhD, Assist. Prof., Molecular Biophysics
>         group,
>         Dept. of Cell and Molecular Biology, Uppsala University.
>         Husargatan 3, Box 596, 75124 Uppsala, Sweden
>         phone: 46 18 471 4205 fax: 46 18 511 755
>         spoel at xray.bmc.uu.se spoel at gromacs.org
>         http://xray.bmc.uu.se/~spoel
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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