[gmx-users] Continuous mdrun vs step-by-step mdrun

francesco oteri francesco.oteri at gmail.com
Mon Nov 12 09:40:12 CET 2012

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 between
> "doing final MD for 100 ns at  a stretch" and "doing the same with a 10 ns
> step size (*i.e., 10ns....20ns....30ns........100ns*) " on a cluster of 256
> processors. I have read some where that continuous MD of longer simulations
> 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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