[gmx-users] Center of mass motion removal

[Vy Phan]

Dear Tsjerk and all,
If I set up the comm-mode =None ( COM motion is not removed), i got the
Warning : numerical rounding errors can lead to build up of  kinetic energy
of the COM and the simulation can not run.
I think comm-mode =None and {comm-mode =Linear , nstcomm  > nststeps) is
similar meaning.
I misunderstand something?
Could you explain more?

Many Thanks
Tuong Vy

2015-06-03 15:11 GMT+09:00 Tsjerk Wassenaar <tsjerkw at gmail.com>:

> 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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