Reading torsion angles from DCD files
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 -AatT- 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