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?
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jan 21 2017 - 19:30:04 PST
