<html>
<head>
<style>
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Verdana
}
</style>
</head>
<body class='hmmessage'>
Hi,<br><br>You do not mention your the values you tried, nor other critical mdp parameters,<br>nor the property you are looking for, so it is difficult to help you.<br><br>In general, the larger you make tau_t and tau_p, the better things should get.<br>tau_p should be larger than tau_t, otherwise you might induce oscillations<br>by couplings between the thermo and barostat.<br><br>Berk<br><br>> From: Rolf.Isele@rwth-aachen.de<br>> To: gmx-users@gromacs.org<br>> Date: Fri, 24 Jul 2009 10:51:16 +0200<br>> Subject: [gmx-users] appropriate values fot tau_t and tau_p<br>> <br>> Dear all,<br>> <br>> I'm trying to receive thermal properties of a LJ liquid by performing a NPT simulation. To ensure the simulation is in the canonic ensemble, I've chosen the Nose-Hoover thermostat and the Parrinello-Rahmann barostat. I performed several runs with different values for tau_t and tau_p. The results showed, that the property which I am looking for depends on the value of these two parameters. Does anybody know, how to chose these values to get fluctuations, which correspond to the canonical ensemble?<br>> <br>> Rolf<br>> <br>> <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 />What can you do with the new Windows Live? <a href='http://www.microsoft.com/windows/windowslive/default.aspx' target='_new'>Find out</a></body>
</html>