AMBER: about mm_pbsa parameter

From: Xiao He <>
Date: Fri, 24 Sep 2004 11:56:4 +0800

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
Received on Fri Sep 24 2004 - 05:53:00 PDT
Custom Search