Re: Production run after equilibration

From: Brian Radak (
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?
> Thanks
> --
> Roshan Shrestha
> M.Sc (Physics)
> Central Department of Physics,Tribhuvan University
> Kathmandu,Nepal

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:32 CST