Re: [AMBER] Ntt value for Nose-hoover chain thermostat

From: David Case <>
Date: Sat, 21 Jan 2017 22:15:11 -0500

On Fri, Jan 20, 2017, Samaneh Ghassabi Kondalaji wrote:

> I would like to use Nose-Hoover chain (NHC) method for the first part of the
> simulation where the water molecules are present and the langevin dynamics
> after removal of (almost) all water molecules, to control the temperature
> through the simulation.

You can't do this in Amber, as far as I know. (There might be some
undocumented trick...) But why do you want to do this? What is wrong with
using the Langevin thermostat for all stages of the project?


AMBER mailing list
Received on Sat Jan 21 2017 - 19:30:04 PST
Custom Search