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