[gmx-users] constant pressure in NPT simulation

Lucia Mydlova lucia.mydlova at gmail.com
Fri Aug 3 09:14:14 CEST 2018

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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