order.in_help

来自「分子动力学模拟程序」· IN_HELP 代码 · 共 32 行

#
#  Example of input file for order parameter calculations
#  
# # - this symbol may used for comments
#  First line - number of atom pairs for order parameter calculations = 
#               number of subsequent lines with atom pairs 
5
#  for each line : 3 od 5 parameters 
#  1 and 2 define atom pair (site numbers)
#  3 parameter 0 or 1
#    if 0 - just compute order parameters for this pair
#    if 1 - distinguish possible enantiomers with symmetric atom 
#           pair defined in the next line
#           4-th and 5-th parameters on this line define
#           "reference# atom pair relative to which enantiomers are 
#           distinguished.
#    Example for 5 order parameters in glycerol moiety of DMPC molecule 
#   (see dmpc.mol file)
#   
#    g1  
73  74   1   70   72
73  75   0
#    g2
70  71   0
#    g3
67  68   1   70   72
67  69   0
#
# The last line shows whether to compute the distribution over Cos(theta)
# If 0, do not calculate. If >0, set resolution of this distribution
100