# configure AutoDock with Flexibility Tree
# 
# Yong Zhao, TSRI, La Jolla. 2004
# yongzhao@scripps.edu

# name of XML desicrption of the docking system
ReceptorXML = '/export/people/yongzhao/dev/1HBV.xml'
LigandXML='/export/people/yongzhao/dev/1HBV_Lig.xml'


# GA settings , one line per attribute
pop_size = 100
p_replace = 0.5
p_cross = 0.5
gens = 100
p_mutate = 'gene'
p_deviation =  1e-6
rand_seed = 0
rand_alg = 'CMRG'

# calculate the Internal Energy for ligand?
calcLigIE = True

# calculate the Internal Energy for ligand?
calcRecIE = True

# C++ scorer 
scorerVersion = "C++"

# python scorer
#scorerVersion = "Python"

# internal energy (autodock) of receptor, C++
#scorerVersion = "IEC++"

# amber force field
#scorerVersion = "Amber"
