[gmx-users] Center of mass motion removal

HongTham hongtham0709 at gmail.com
Wed Jun 3 08:22:35 CEST 2015


Hi Tsjerk,
So what different between nstcomm > nsteps case and comm-mode = none case?
Because when I set this option (comm-mode = none), the dynamisc tpr file
can not be run. It returned the error related to built up the kinetics
energy. But it didn't with nstcomm > nsteps, the md still be performed.
Cheer,
Hongtham

On Wed, Jun 3, 2015 at 3:11 PM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:

> Hi Tuong Vy,
>
> Right. If COMM is removed every N steps and the simulation runs for M < N
> steps, then COMM will never actually be removed.
>
> Cheers,
>
> Tsjerk
> On Jun 3, 2015 4:44 AM, "Vy Phan" <phanvy120690 at gmail.com> wrote:
>
> > Dear all,
> > I wonder when I set the comm-mode =Linear , and nstcomm
> > (frequency for COM motion removal)  > nststeps (maxinum number of steps),
> > the MD simulation can be performed.
> >
> > I think the nstcomm > nsteps mean COM motion is not removed (the MD
> > simulation can be not performed)
> > Could somebody explain to me ?
> >
> > Tuong Vy
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