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Hi,<br><br>Gromacs does not do anything special for frozen atoms.<br>You have to make sure that you do not calculate forces between frozen atoms,<br>if you want the virial to be correct.<br><br>Berk<br><br>> Date: Thu, 27 Aug 2009 14:46:47 +0200<br>> From: alexander.herz@mytum.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] Pressure for froozen atoms<br>> <br>> Hi guys,<br>> <br>> does gromacs use the following scheme to calculate the virial/pressure<br>> for systems including froozen atoms:<br>> http://www.ccp5.ac.uk/infoweb/wsmith22/wsmith22/wsmith22.html<br>> ??<br>> <br>> Thx,<br>> Alex<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.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 />See all the ways you can stay connected <a href='http://www.microsoft.com/windows/windowslive/default.aspx' target='_new'>to friends and family</a></body>
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