selecting an apropriate ensemble

Bahman Daneshian

From: bahman daneshian <[email protected]…24…>
Date: Fri, Apr 15, 2016 at 11:29 PM
Subject: Re: [lammps-users] selecting an apropriate ensemble
To: Axel Kohlmeyer <[email protected]…36…24…>



sorry, yes you are right. I am materials scientist and I am not familiar enough with statistical mechanics.

So, you mean is there another way to remove kinetic energy rather than using fix temperature commands?!

Sure thing, however none of those will make a significant difference, unless you solve your conceptions problems.

If you want to reproduce your graph, you first have to know, what are the length and time scale of the system in that graph, as well as what process drives the cooling.

Only then can you look into how to translate this into MD simulations on nanometers for nanoseconds.