is NVE ensemble for production run justified?

From: Akshay Bhatnagar (
Date: Tue Mar 21 2017 - 00:13:19 CDT

Dear all

I have simulated an aspartic acid molecules in 10 different explicit
solvents. Minimization was done for 1000 steps. Equilibration and
production run for 10ns. However i had a notion that:

Equilibration usually have: restraints, temperature control, pressure
control therfore i used NPT ensemble, and;

Production run usually have no external controls in simulation, therfore i
used NVE ensemble.

I want to know, have i done the simulation correctly, or i should not have
changed the ensemble for production run?

Please let me know if there are any references.

Thank you very much.

With Regards
Akshay Bhatnagar
BITS Pilani Hyderabad Campus

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