<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Hello to all users,</DIV>
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<DIV> I am not sure how to set pressure if pcoupltype = semiisotropic</DIV>
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<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>
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<DIV>or </DIV>
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<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>
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<DIV>How many values should be set for ref_p and tau-p ?</DIV>
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<DIV>Thanks!</DIV>
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<DIV> Zhongjin He</DIV></td></tr></table>