<!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 12/07/2011 5:29 AM, udaya kiran marelli wrote:
<blockquote
cite="mid:CAGVj-tH4b=eao7tDMx+fAta8Yw9y6p--hUJpQLy+288hpGYa0w@mail.gmail.com"
type="cite">
<div class="gmail_quote"><br>
<p class="MsoNormal" style="text-align: justify; line-height:
150%;"><span style="font-size: 14pt; line-height: 150%;"> </span></p>
<p class="MsoNormal" style="text-align: justify; line-height:
150%;"><span style="font-size: 14pt; line-height: 150%;">I am
trying to do the NPT equilibration of a cyclic peptide in
DMSO solvent BOX using all atom charm force field
(ffcharmm27) on GROMACS. <span> </span>The NVT
equilibration is working but the NPT equilibration shows the
following ERROR. </span></p>
</div>
</blockquote>
<br>
These are symptoms of <a
href="http://www.gromacs.org/Documentation/Terminology/Blowing_Up">http://www.gromacs.org/Documentation/Terminology/Blowing_Up</a>.
Your system is unstable in some way - perhaps the volume is so far
from the equilibrium volume under the given pressure that the
integration is no longer stable. Smaller integration time steps, or
picking the volume correctly in the first place may help.<br>
<br>
Mark<br>
<br>
</body>
</html>