From: Akshay Bhatnagar (akshaybhatnagar2790_at_gmail.com)
Date: Tue Mar 21 2017 - 00:13:19 CDT
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.
BITS Pilani Hyderabad Campus
This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:09 CST