[gmx-users] md simulation steps

Mark Abraham mark.j.abraham at gmail.com
Thu Aug 28 08:48:53 CEST 2014

No :-)

It depends what you are trying to observe; generally that's statistical in
nature and you thus need to make a large number of independent
post-equilibration observations from a converged trajectory. Doing that is
generally quite difficult - you should be guided by what previous people
have done in similar work.


On Thu, Aug 28, 2014 at 7:34 AM, Meenakshi Rajput <ashi.rajput39 at gmail.com>

> hello
> Can you tell me how many steps are sufficient for md simulation of
> protein-ligand complex?
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