[gmx-users] how to set up pressure in gmx?

[Mark Abraham]

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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