Equilibriation Info

From: tamal_at_iitk.ac.in
Date: Mon Oct 23 2006 - 13:52:14 CDT

Before my Production run in NPT simulation for a PBC condition, i am doing
my NVT simulation for equilibriation.What i observe is that for 1 ns NVT
run, the Potential Energy gets stabilized at -9000 kcal/mol, whereas the
final energy during heating stage is somewhat less (-9600 kcal/mol).
Can i concude that equilibriation has reached ?


Tamal Banerjee
Research Scholar
Department of Chemical Engineering
I.I.T Kanpur
Phone: +91-512-2597533 (Lab)
       +91-512-2595433 (Residence)
URL: home.iitk.ac.in/~tamal

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