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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>No dipole moments are transfered from CPMD to Gromacs.<br><br>Berk.<br></div><br><br><br><hr id="stopSpelling">> Date: Sat, 17 May 2008 12:44:43 +0200<br>> From: yayan@chemie.fu-berlin.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] dipole momentum calculation in Gromacs/CPMD<br>> <br>> <br>> Dear all,<br>> <br>> Would some one please explain how the dipole momentum is calculated<br>> in the GMX interface? For the quantum part, is the calculation the<br>> same as that in CPMD, i.e., based on Wannier function if used?<br>> <br>> Thank you so much for your consideration.<br>> <br>> Best regards,<br>> Yun-an Yan<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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