[gmx-users] Temperature coupling
Dr. Vitaly Chaban
vvchaban at gmail.com
Sat Feb 22 22:21:50 CET 2014
I do not know what the manual says, but if you are talking about
viscosity computation through cos-like acceleration, then g_energy is
doing all the work for you.
Dr. Vitaly V. Chaban
On Fri, Feb 21, 2014 at 10:38 PM, Marcelo Vanean <vanean22 at gmail.com> wrote:
> I am trying to calculate the viscosity of water (spc model) by periodic
> perturbation method. The manual says (manual 4.6.5, pages 169 - 170): "To
> obtain the correct value for the viscosity the generated velocity profile
> should not be coupled to the heat bath, also the velocity profile should be
> excluded from the kinetic energy" and "The heat generated by the viscous
> friction is removed by coupling to a heat bath". I don't understand.
> How is possible
> to couple the system to the thermal bath, but not the velocity profile?
> Thank you in advance.
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