[gmx-users] constant pressure in NPT simulation
nedomacho at gmail.com
Fri Aug 3 09:22:03 CEST 2018
I think calling this community "customers" is very funny. ;)
Pressure fluctuations depend on the system composition, size its
starting state (how well and for how long it was equilibrated), and many
other things. Further, pressure is not supposed to be dead-on constant
and some degree of fluctuation is to be expected. Please give us a
little more information.
On 8/3/2018 1:14 AM, 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.
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