AMBER Archive (2004)

Subject: AMBER: about mm_pbsa parameter

From: Xiao He (
Date: Thu Sep 23 2004 - 22:56:04 CDT

In mm_pbsa

# The following parameters are passed to make_crd_hg, which extracts snapshots
# from trajectory files. (This section is only relevant if GC = 1 OR AS = 1 above.)
# BOX - "YES" means that periodic boundary conditions were used during MD
# simulation and that box information has been printed in the
# trajectory files; "NO" means opposite.
# NTOTAL - Total number of atoms per snapshot printed in the trajectory file
# (including water, ions, ...).

I have no water in my top file ,how to determine the NTOTAL parameter?

        Xiao He

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to