[gmx-users] Center of mass motion removal

[Vy Phan]

Dear Tsjerk.

I see. Many thanks your explanation.

Tuong Vy

2015-06-03 15:44 GMT+09:00 Tsjerk Wassenaar <tsjerkw at gmail.com>:

> Hi Tuong Vy,
>
> There is no difference in practice except for raising the error. The
> developers can't try catching all possible foolish things people could try
> with an error. Also, if you think of fooling the program in this way, you
> may be assumed to know what you're doing (and why you wouldn't need to
> worry about flying ice cubes).
>
> Cheers,
>
> Tsjerk
> On Jun 3, 2015 8:23 AM, "Vy Phan" <phanvy120690 at gmail.com> wrote:
>
> > 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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