Re: Equilibriation Info

From: Mark Abraham (
Date: Mon Oct 23 2006 - 14:06:04 CDT wrote:
> 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 ?

The value and its relative magnitude don't have any particular meaning -
they just suggest that the equilibrated value under the two prevailing
schemes is different. Equilibration is achieved if various observables
have converged - potential energy is one of them.


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