[gmx-users] constant pressure in NPT simulation
Quyen V. Vu
vuqv.phys at gmail.com
Fri Aug 3 09:58:04 CEST 2018
please check this:
Usually, if your system contains more than one element, use one thermostat
and barostat for solvent, one for the solution will give you more precise
instead of group system for all
On Fri, Aug 3, 2018 at 2:14 PM Lucia Mydlova <lucia.mydlova at gmail.com>
> 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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