Equilibration using NPT and Production run using NVE ensemble

From: Akshay Bhatnagar (akshaybhatnagar2790_at_gmail.com)
Date: Thu Apr 27 2017 - 07:47:29 CDT

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Dear all

I need a MD simulated system of an amino acid in water solvent. I will use
this simulated system to calculated the bond properties of amino acid in
presence of water.

To do this, i have equilibrated the system using NPT ensemble for 10 ns and
then done a production run for 10ns using NVE ensemble.

I want to ask, have done it correctly? is it necessary to do the
equilibration and production run using same ensembles if the system does
not change?

Please respond.

With Regards
Akshay Bhatnagar
Ph.D.
BITS Pilani Hyderabad Campus

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