[gmx-users] Equilibrium state

[Justin Lemkul]

On 12/21/19 12:49 PM, elham wrote:
> Dear all,
> How can we find out the equilibrium state is reached after 20ns NVT simulation?
> Do the potential energy plot confirm the equilibrium state? or other analysis is required to prove the equilibrium state?

Potential energy does not tell you this, but you can demonstrate that 
the proper thermodynamic ensemble has been reached by analyzing the 
temperature/kinetic energy and associated distribution to ensure that it 
matches a canonical ensemble.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
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