<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear GMX users,</DIV>
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<DIV> I find that tau_p value is very important to NTP simulation, when I use tau_p = 1ps, the default value, the box change a lot, only when I use tau_p = 10 ps, it is OK.</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 = 10<BR>compressibility = 0 4.5e-5<BR>ref-p = 1.0 1.0<BR>; 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>So How to set up tau_p value, is 10 ps acceptable? My system cotain a CNT membrance in it.</DIV>
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<DIV> Zhongjin He</DIV></td></tr></table>