From: Brian Radak (bradak_at_anl.gov)
Date: Tue Aug 29 2017 - 10:10:44 CDT
"Equilibration" and "production" are just semantic terms and often refer
to identical simulation protocols.
Unless you are using non-equilibrium techniques (such as incremental
heating) or imposing non-physical potentials (such as harmonic
restraints) that are not part of your study, then you can just use the
same configuration file.
On 08/29/2017 05:38 AM, Roshan Shrestha wrote:
> Here, I have attached my .conf file for the equilibration of my ligand
> complex. If I want to perform production run after completing the
> equilibration, which parts should I edit in this .conf file?
> Roshan Shrestha
> M.Sc (Physics)
> Central Department of Physics,Tribhuvan University
-- Brian Radak Postdoctoral Appointee Leadership Computing Facility Argonne National Laboratory 9700 South Cass Avenue, Bldg. 240 Argonne, IL 60439-4854 (630) 252-8643 brian.radak_at_anl.gov
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