[gmx-users] Continuous mdrun vs step-by-step mdrun
venkat4bt at gmail.com
Mon Nov 12 10:58:43 CET 2012
Thanks for ur reply and wishes. I couldn't remember exactly where I read
this but what is your opinion on this discrete vs continuous runs ?
On Mon, Nov 12, 2012 at 2:10 PM, francesco oteri
<francesco.oteri at gmail.com>wrote:
> happy diwali to you, too.
> Can you please post a link where what you said is stated?
> it seems quite strange to me!
> 2012/11/12 Venkat Reddy <venkat4bt at gmail.com>
> > Dear gromacs users,
> > I have a very basic doubt regarding mdrun. Is there any difference
> > "doing final MD for 100 ns at a stretch" and "doing the same with a 10
> > step size (*i.e., 10ns....20ns....30ns........100ns*) " on a cluster of
> > processors. I have read some where that continuous MD of longer
> > will cause spurious drifts in velocity and energy, errors in velocity
> > correlation....etc. Please advise me in this regard.
> > Thank you and Happy DIWALI
> > --
> > With Best Wishes
> > Venkat Reddy Chirasani
> > PhD student
> > Laboratory of Computational Biophysics
> > Department of Biotechnology
> > IIT Madras
> > Chennai
> > INDIA-600036
> > --
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> Cordiali saluti, Dr.Oteri Francesco
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With Best Wishes
Venkat Reddy Chirasani
Laboratory of Computational Biophysics
Department of Biotechnology
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