<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
On 4/30/2011 4:47 AM, Charlie Forde wrote:
<blockquote cite="mid:DUB103-w4956B0A5C2D617ED0CAF9CE39A0@phx.gbl"
type="cite">
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style>
Thank you Mark for your response,<br>
<br>
In carrying out the test you recommended I realised that I had set
the integrator to sd, in such a case the tcoupl parameter is
ignored. This explains my well behave temperature in the absence
of setting a tcoupl option. When I wrote the input file originally
(months ago) I must have known what I was doing but then we live,
we learn, we forget.<br>
</blockquote>
<br>
Sure. Next time, if you post your .mdp file, someone will likely
spot that for you...<br>
<br>
Mark<br>
</body>
</html>