<html>
<head>
<style>
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Verdana
}
</style>
</head>
<body class='hmmessage'>
<br><br>> From: Rolf.Isele@rwth-aachen.de<br>> To: gmx-users@gromacs.org<br>> Date: Tue, 11 Aug 2009 12:14:12 +0200<br>> Subject: [gmx-users] many charges within one atom<br>> <br>> Hi everybody,<br>> <br>> I'm trying to run simulations with a charge distribution within one single atom. Is there a way to create a molecule, in which every atom has a charge distribution - more charge points at one atom.<br>> <br><br>You can construct charges at fixed sites using virtual sites,<br>or have them moving around (polarizable) by using shells attached to a spring.<br>Both methods are described in the manual.<br><br>> Is it possible to run a simulation in a polarizable electric continuum in stead of simulating the molecules of the solvent?<br><br>I don't see how you can easily make a polarizable contiuum.<br>If it is possible at all, a very complex electrostatics solver will be required.<br><br>Berk<br><br>> <br>> <br>> Regards, Rolf<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 />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
</html>