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On 26/02/2012 8:36 PM, zhongjin wrote:
<blockquote
cite="mid:1330248977.40704.YahooMailClassic@web15603.mail.cnb.yahoo.com"
type="cite">
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<div>Hello to all users,</div>
<div> </div>
<div> I am not sure how to set pressure if pcoupltype =
semiisotropic</div>
<div> </div>
<div>it should be :</div>
<div>; Pressure coupling <br>
Pcoupl = Parrinello-Rahman<br>
Pcoupltype = semiisotropic<br>
nstpcouple = -1<br>
; Time constant (ps), compressibility (1/bar) and
reference P (bar)<br>
tau-p = 1 1<br>
compressibility =0 4.5e-5<br>
ref-p = 1.0 1.0</div>
<div>; Scaling of reference coordinates, No, All or COM<br>
refcoord_scaling = No<br>
; Random seed for Andersen thermostat<br>
andersen_seed = 815131</div>
<div> </div>
<div> </div>
<div> </div>
<div> </div>
<div>or </div>
<div> </div>
<div> </div>
<div>; Pressure coupling <br>
Pcoupl = Parrinello-Rahman<br>
Pcoupltype = semiisotropic<br>
nstpcouple = -1<br>
; Time constant (ps), compressibility (1/bar) and
reference P (bar)<br>
tau-p = 1<br>
compressibility =0 4.5e-5<br>
ref-p = 1.0 1.0 1.0</div>
<div>; Scaling of reference coordinates, No, All or COM<br>
refcoord_scaling = No<br>
; Random seed for Andersen thermostat<br>
andersen_seed = 815131</div>
<div> </div>
<div> </div>
<div>How many values should be set for ref_p and tau-p ?</div>
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<br>
See manual 7.3.15<br>
<br>
Mark<br>
<br>
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