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<body class='hmmessage'><div style="text-align: left;"><br></div><br><div style="text-align: left;">Hi,<br></div><div id="EC_MessageBodyText" class="EC_ExternalClass"><div style="text-align: left;"><br>You X-Y area does not change because your X-Y compressibility<br>is ridiculously small.<br><br>BTW does somebody know why certain emails on the mailing list have<br>the personal email address set as reply-to, instead or the mailing list?<br><br>Berk.<br></div></div><br><br><hr id="stopSpelling">> Date: Wed, 14 May 2008 11:18:37 -0400<br>> From: jamads@rpi.edu<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] Semi-isotropic pressure coupling<br>> <br>> <br>> Hi,<br>> <br>> I was performing NPT simulation of a water - solid interface and used<br>> Berendsen Semi-Isotropic coupling. The solid is a SAM - 11 atoms long and <br>> packed together closely to form a surface in the x-y plane.<br>> <br>> <br>> Pcoupl = Berendsen<br>> Pcoupltype = semiisotropic ; pressure geometry<br>> tau_p = 0.5 ; p-coupling time<br>> compressibility = 1e-15 4.5e-5<br>> ref_p = 1.0 1.0 ; reference pressure<br>> <br>> The simulation runs and the box doesn't distort nor does the X-Y area<br>> change. However, when I calculate the pressure using g_presure, this is<br>> what I get <br>> <br>> Energy Average RMSD Fluct. Drift Tot-Drift<br>> -------------------------------------------------------------------------------<br>> Pressure-(bar) 10002.5 270.246 266.208 -0.0806168 -161.234<br>> Pres-XX-(bar) 15670.1 538.695 534.178 -0.120572 -241.143<br>> Pres-YY-(bar) 14335.4 451.628 447.136 -0.110053 -220.106<br>> Pres-ZZ-(bar) 1.03256 238.912 238.824 -0.0112258 -22.4517<br>> <br>> Why is the pressure so different from the reference pressure in the<br>> lateral directions. Is this the pressure in the solid or in water? <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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