<html>
Just want to find out what I should be looking at in a simulation that
explodes (box continually grows, but not dramatically) on one computer
and is fine on another.<br><br>
I have ensured both have the same configuration and trajectory files to
start from, appropriate force field files (customised), md.mdp is the
same, checked mdout.mdp for both against each other (all consistent with
exception of extras that are now in the CVS version). Difference in
GROMACS is exploding computer has 3.1.4, other is a CVS version
(3.1.99_20021031). However, problem has only appeared recently and
previously similar systems have worked fine on both computers.<br><br>
What else should I be looking at to try and track down the
problem?<br><br>
Thanks.<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9083<br>
<font face="Times New Roman, Times">--------------------------------------------------------------------------<br>
<i>When the only tool you own is a hammer, every problem begins to
resemble a nail.</font></i></html>