<html>
<head>
<style>
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Verdana
}
</style>
</head>
<body class='hmmessage'>
At the risk of exposing my density in triangle geometry here, why does 180-DHA = ADH?<br> H<br> / \<br>D ----- A<br><br>Thank you.<br><br>-Rob<br><br>> Obviously the DHA angle in a linear Hbond is <br>> 180, so it should either be 180-DHA or ADH. The ADH angle is what's <br>> implemented in gromacs > 3.2.1, however in 3.1.4 it still was DHA. The <br>> default maximum angle has changed from 60 in gmx 3.1.4 (based on Kabsch <br>> and Sander 1983) to 30 (from 3.2.1 onwards, based on other literature).<br>> So my paper uses ADH, even though it says DHA.<br>> <br>> > Thank you.<br>> > <br>> > -Rob<br>> > <br>> > ------------------------------------------------------------------------<br>> > Windows Live Messenger. Multitasking at its finest. <br>> > <http://www.microsoft.com/windows/windowslive/messenger.aspx><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>> <br>> -- <br>> David van der Spoel, Ph.D., Professor of Biology<br>> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.<br>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.<br>> spoel@xray.bmc.uu.se spoel@gromacs.org http://folding.bmc.uu.se<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 />Twice the fun— <a href='http://www.microsoft.com/windows/windowslive/messenger.aspx' target='_new'>Share photos while you chat with Windows Live Messenger.</a></body>
</html>