From: Ruturaj warake (ruturajwarake47_at_gmail.com)
Date: Mon Jul 26 2021 - 11:02:41 CDT
Dear users,
Thank you for replying.
Thanks to Mr. Diship & Mr. Rene hafner
Mr. Ruturaj Warake
NIPER, Hyderabad,
India
On Mon, 26 Jul 2021 at 21:01, René Hafner TUK <hamburge_at_physik.uni-kl.de>
wrote:
> Hi
>
> your runtime heavily depends on the number of atoms in your system.
>
> What I strongly recommend is reducing your system size as much as possible
> (might require testing of different system but it depends if its worth the
> time) usage of a GPU if available or at least a cluster node with more than
> 8 cores (if available),
>
> Equilibration time does not depend on production runtime.
>
> Equilibration means you run such that the
> temperature/volume/pressure/energy/density have settled down and e.g. no
> major structural changes occur in your protein (RMSD) and other
> quantities. All depending on the ensemble and your quantities of interest--000000000000d065a205c808e218--
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