AMBER Archive (2004)

Subject: AMBER: Bug: ptraj adds spurious box information

From: Don Bashford (Don.Bashford_at_stjude.org)
Date: Fri Aug 13 2004 - 15:27:54 CDT

According to Appendix E of the Amber 8 Manual, box information should be
written to traj files only for periodic systems, and indeed, this is how
sander behaves. But ptraj, given a parm file for a non periodic system
(i.e. one in which IFBOX=0), produces an output traj file with spurious
periodic box info given as three zeros.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu