Subject: CHARMM Temperature calculation..

From: Joshua Speidel <[email-masked]>
Date: Mon, 28 Oct 2002 02:23:35 -0500

Hi All,

I'm trying to calculate the average temperature of the water in my system
over the course of my simulation.  My procedure is this:

I generate my psf and read my starting coordinates in, and then I open my
velocity trajectory.   After that I use these commands:

CORREL MAXA 50000 INBF 0

ENTER WAT1 TEMP
TRAJ FIRSTU 13 NUNI 1 SELE RESN TIP3 end VELO

OPEN UNIT 60 CARD NAME "ALL_water_temp.txt" WRITE

WRITE WAT1 UNIT 60 CARD
* TEMPERATURE
*

and although I get no errors, the average temp is "inf" and the fluctuation
is 0.00.  I'm pretty sure that it's something simple that I'm missing, but
if you know either why what I'm doing isn't working, or a better way to
accomplish it, I would greatly appreciate your help.

Thanks!

Josh