Re: Error in running simulation

From: Ruturaj warake (
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,

On Mon, 26 Jul 2021 at 21:01, René Hafner TUK <>

> 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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