From nauss@wrair-emh1.army.mil  Fri Nov 16 12:28:00 1992
Message-Id: <199211162230.AA04999@oscsunb.ccl.net>
Date: 16 Nov 92 17:28:00 EST
From: nauss@wrair-emh1.army.mil
Subject: Reading torsion angles from DCD files
To: "chemistry" <chemistry@ccl.net>


Netters - 

I have been performing molecular dynamic simulations on peptides and studying
the variations of the backbone torsion angles.  Thus I would like to read the
DCD files, obtain the individual torsion angles, and perform assorted
statistical analyses on them. 

I have tried the IC PRINT command with the output going to a file but that only
allows one set of torsions per structure per file.  Thus to look at 10,000
structures I need 10,000 files.  I would like something a bit more practical. 

Does anyone have a set of CHARMM commands that would allow me to read the
torsion angles from a DCD file and write them to a single managable file? 

Thanks for considering this problem.


					Jeff Nauss

--------------------------------------------------------------------------------

E-mail address:  nauss@wrair-emh1.army.mil

Mailing Address:

	Department of Gastroenterology 
	Division of Medicine
	Walter Reed Army Institute of Research
	ATTN: MAJ Jeffrey L. Nauss, Ph.D.
	Washington, D.C. 20307-5100

Telephone: 202-576-3485