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Markus Miettinen

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10/01/2008

11:13 AM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
(In reply to comment #35, where Berk wrote:)
> The interesting question is why it goes wrong with Berendsen
> and no...

07/10/2008

11:46 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
(In reply to comment #32)
Hi Berk,
you wrote, in your reply to Martin:
> I would guess [...] your issue [...] is ...

11/23/2007

05:22 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
Created an attachment (id=269)
Comparison of different p-couplings, when using Nose-Hoover T-coupling for the whole s...

10/02/2007

05:00 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
(In reply to comment #27)
> Instead the scaled CoM position is drifting in all 13 systems and in all
> directions (x...
04:56 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
Created an attachment (id=246)
Scaled CoMs (x,y,z) for all 13 systems show drift
(In reply to comment #25)
Sorry, i...

09/25/2007

01:17 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
(In reply to comment #25)
> The scaled plot looks lice diffusion, no constant velocity as I expected.
> But now and ...

09/24/2007

04:52 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
Created an attachment (id=244)
System center of mass position scaled with the box size (z direction)
From Comment #1...
04:45 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
(In reply to comment #19)
> Some more comments:
>
> Since we correct only v (after the update) and not x,
> x is inc...
04:29 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
(In reply to comment #18)
> The only strange thing is that it happens in only some cases.
> What is the difference be...

09/23/2007

10:04 PM GROMACS Bug #165: Center of mass drifts despite setting nstcomm=1
(In reply to comment #16)
> I think I understand what happened now (maybe you did it a long time before me
> but anyw...

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