In mm_pbsa
a.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.itcc.nju.edu.cn
2004-09-24
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Received on Fri Sep 24 2004 - 05:53:00 PDT
