[AMBER] Idea of equilibration in MD before production?

From: senal dinuka <senal.ichemc.edu.lk>
Date: Mon, 18 Jun 2018 09:24:37 +0530

Dear Amber user,

I am writing here hoping for a clarification. I understand that doing
minimization is to reduce bad contacts. And equilibration is mainly to give
velocities given that system is per-heated to a certain temperature. So is
it appropriate only to run few ns of equilibration so that the density is
converged and move on to about 100-150ns of production phase?


D L Senal Dinuka
Grad.Chem., A.I.Chem.C.
Research Assistant
College of Chemical Sciences
Institute of Chemistry Ceylon
Sri Lanka
+94 77 627 4678
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Received on Sun Jun 17 2018 - 21:00:02 PDT
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