Hello to all users,
I am not sure how to set pressure if pcoupltype = semiisotropic
it should be :
; Pressure coupling
Pcoupl = Parrinello-Rahman
Pcoupltype = semiisotropic
nstpcouple = -1
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau-p = 1 1
compressibility =0 4.5e-5
ref-p = 1.0 1.0
; Scaling of reference coordinates, No, All or COM
refcoord_scaling = No
; Random seed for Andersen thermostat
andersen_seed = 815131
or
; Pressure coupling
Pcoupl = Parrinello-Rahman
Pcoupltype = semiisotropic
nstpcouple = -1
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau-p = 1
compressibility =0 4.5e-5
ref-p = 1.0 1.0 1.0
; Scaling of reference coordinates, No, All or COM
refcoord_scaling = No
; Random seed for Andersen thermostat
andersen_seed = 815131
How many values should be set for ref_p and tau-p ?
Thanks!
Zhongjin He
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