[gmx-users] Acceleration Line

[Albert Sun]

I tried  nctcomm = 0, it still can not produce any movement!
 
my problem is 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.
 
 Greatly appreciate if you could advise me.
 
Thanks!
 


David <spoel at xray.bmc.uu.se> wrote:
On Fri, 2003-11-07 at 17:25, Albert Sun wrote:
> How to avoid removing the centre of mass motion?
nstcomm = 0
> 
> David 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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