<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style>
</head>
<body class='hmmessage'>
Hi,<br><br>To avoid complex book keeping and parameter checking, you can only run with no tabulated interactions<br>or all tabulated interactions.<br><br>But there are standard tables for LJ+Coulomb in the share/top directory.<br><br>I don't know what you mean with surface.<br>A uniform surface can be done with a tabulated potential (see the mdp wall section),<br>that can be combined with standard, non-tabulated non-bonded interactions.<br><br>Berk<br><br><hr id="stopSpelling">From: herbers@csi.tu-darmstadt.de<br>Date: Mon, 20 Sep 2010 15:42:01 +0200<br>To: gmx-users@gromacs.org<br>Subject: [gmx-users] Is it possible to use the standard functional forms for the potentials and tabulated ones at the same time?<br><br>I have a question regarding potential forms used in GROMACS:<br>Is it possible to use the standard functional forms for the potentials and tabulated ones at the same time?<br>The
system I'm looking at is a molecule on a surface. And ideally I want to
tabulate the surface interactions and treat the rest of the
interactions (nonbonded inter- and intramolecular interactions between
two molecules) with simple combination rules. Is that possible? Or is
it that once I tabulate one interaction, I have to tabulate the others
as well?<br>
<br>Thanks.<br><font color="#888888">Claudia</font>
<br>--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists </body>
</html>