AMBER Archive (2004)

Subject: AMBER: about mm_pbsa parameter

From: Xiao He (hx_at_itcc.nju.edu.cn)
Date: Thu Sep 23 2004 - 22:56:04 CDT

In mm_pbsa

a_at_MAKECRD
#
# 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
　　　　　　　　hx_at_itcc.nju.edu.cn
　　　　　　　　　　2004-09-24

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