<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
<title></title>
</head>
<body text="#000000" bgcolor="#ffffff">
On 11/12/2010 2:19 AM, Anna Marabotti wrote:
<blockquote cite="mid:01NV9FLL0066MC3ONL@mx.isti.cnr.it" type="cite">
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
<meta name="GENERATOR" content="MSHTML 8.00.6001.18975">
<div><font face="Arial" size="2"><span class="328511215-10122010">Dear
all,</span></font></div>
<div><font face="Arial" size="2"><span class="328511215-10122010">I
conserved all the files produced sometimes ago with a
simulation made with Gromacs 3.3.3 installed on a cluster. I
would like to prolonge this simulation, but I have no longer
access to that cluster, instead I can access another cluster
with Gromacs 4.0.X installed. What are the risks of
prolonging the simulation with another version of Gromacs on
another hardware? Would be the results reliable? Moreover, I
don't have the .cpt files, so I imagine I have to follow the
old procedure, right? BTW: in the .trr files I have, forces
were saved together with coordinates, velocities etc.</span></font></div>
</blockquote>
<br>
It can be done, but the trajectory will not be continuous in the
technical sense. I'd be prepared to throw away a new (but fairly
short) equilibration period. Installing 3.3.3 on the new machine
won't help continuity either. Installing 4.5.3 would be better.<br>
<br>
Doing the first restart in the 3.x way is probably best, but
thereafter use the 4.x way.<br>
<br>
Mark<br>
</body>
</html>