<!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 bgcolor="#ffffff" text="#000000">
Why don't you try simulated anealing instead? The you get a
continous increase of the temprature over time.<br>
<br>
Erik<br>
<br>
bipin singh skrev 2011-02-09 12.27:
<blockquote
cite="mid:AANLkTi==Q+Ww8H_ntXgAH5sZFCGHHEK45HcF613NJ0pK@mail.gmail.com"
type="cite">Hi,<br>
<br>
I want to run NVT equilibration for a protein molecule and want to
increase temperature gradually i.e.<br>
from 0 to 300 K over a 20 ps, but i have some doubts regarding
this:<br>
<br>
1)Whether I should read velocities from previous steps of NVT
during gradual heating or every time i have to generate velocities
for the new temperature.<br>
2)Whether the 20ps time is appropriate for this purpose.<br
clear="all">
<br>
-- <br>
<font color="#3333ff"><i><font face="arial, helvetica, sans-serif">
<div>---------------------------------<br>
Thanks and regards<br>
</div>
<div>
<span style="font-family: arial; font-style: normal;"><i><font
face="arial, helvetica, sans-serif">Bipin Singh</font></i></span></div>
</font></i></font>
<div><font color="#3333ff" face="arial, helvetica, sans-serif"><i><br>
</i></font></div>
<br>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
<a class="moz-txt-link-abbreviated" href="mailto:erikm@xray.bmc.uu.se">erikm@xray.bmc.uu.se</a> <a class="moz-txt-link-freetext" href="http://folding.bmc.uu.se/">http://folding.bmc.uu.se/</a>
</pre>
</body>
</html>