On 26/02/2012 8:36 PM, zhongjin wrote:
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 ?
See manual 7.3.15 Mark
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