Subject: CHARMM .ENE file

From: "Giulio Vistoli" <[email-masked]>
Date: Wed, 10 May 2000 10:14:25 +0200

Dear CClers,
I performed a molecular dynamic with Quanta/CHARMM using the following
parameters:

Total number of steps: 4.000.000 (4 ns)
Time step: 1 fs
Temperature: 300 K
Frame stored every 1000 step (1 ps)

Opening the resulting .ENE file, I found that energy refresh is every 300
steps instead of 1000. Analyzing the dynamics with Qunata, I'm afraid it
could read only the first 4.000 records and indeed the Quanta textport shows
the following warning message:
"Energy file read is being truncated ..."
This problem was shown using both the Quanta graphical interface and the
CHARMM script language.
It's all right ?
Thank you for your attention.

            Giulio Vistoli