[gmx-users] constant pressure in NPT simulation
paul.bauer.q at gmail.com
Fri Aug 3 09:20:12 CEST 2018
what do you mean with the pressure not being constant? If you mean the
fluctuations in the instantaneous pressure, this is normal. What should
be constant is the time average of the pressure over the time of the
I don't see anything particular in your mdp file that could cause the
pressure coupling to fail.
On 03/08/18 09:14, Lucia Mydlova wrote:
> Dear all customers.
> I have a problem, in my NPT simulations the pressure is not constant and
> the temperature is. Earlier simulation in NVT conditions was ok. I use
> these parameters:
> tcoupl = nose-hoover
> tc_grps = system
> tau_t = 0.002
> ref_t = 500
> Pcoupl = parrinello-rahman
> pcoupltype = isotropic
> tau_p = 1.0
> compressibility = 4.5e-5
> ref_p = 1.0
> What should I change in the .mpd file?
> Thank you very much.
More information about the gromacs.org_gmx-users