[gmx-users] Time for calculating free energy

[V.V.Chaban]

you must investigate convergence of results using different sampling times.



On Sat, Jun 13, 2015 at 7:27 AM, nazli kashani javid
<nazlikjavid at gmail.com> wrote:
> Hi all,
>
> I'm going to run free energy calculations. My system is a 4-alpha helix
> bundle protein with 1850 atoms. This calculation includes 20 steps with
> lambda spacing 0f 0.05.
> Is time span of 5ns  enough for production md ?
> RMSD analysis usually indicates Equilibrium sate after 5ns pssing.
> Thanks
>
> .
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