# This is a collection of default setting parameters

# Note, for all the different command block, the parameter is
# Case-Sensitive, for example, 'percent' is different with
# 'Percent' or 'pErcent' or 'PErCENt' or etc.



command      = charge_gen_range
charge_path  = MUST
atomnm       = MUST
percent      = 0.8
stepsize     = 0.01
nmround      = 3
fname        = ChargeGenRange


command       = charge_gen_scheme
charge_path   = MUST
symmetry_list = None
counter_list  = None
offset_list   = None
offset_nm     = 5
gennm         = 5
nmround       = 2
total_charge  = 0.0
in_keyword    = ATOM
bool_neutral  = True
bool_nozero   = True
pn_limit      = None
threshold     = 1.0
fname         = ChargeRandomGen


command      = file_gen_gaussian
toppath      = MUST
file_path    = MUST
gennm        = 5
select_range = 10
basis_set    = # HF/6-31G(d) Pop=CHelpG     # the first '#' character is not treated as the comment
charge_spin  = 0 1                      # two inputs, separated by white-space
fname        = GaussInput


command       = file_gen_gromacstop 
toppath       = MUST
charge_path   = MUST
symmetry_list = None
reschoose     = ALL
gennm         = None
in_keyword    = PAIR
cut_keyword   = MAE
fname         = GenGromacsTopfile


command          = GAML
charge_path      = None
file_path        = None
symmetry_list    = None
offset_list      = None
counter_list     = None
offset_nm        = 5
error_tolerance  = 0.12
bool_abscomp     = True
cut_keyword      = MAE
charge_extend_by = 0.3
gennm            = 20
nmround          = 2
total_charge     = 1.0
ratio            = 7 : 2 : 1
pn_limit         = None
bool_neutral     = True
bool_nozero      = True
threshold        = 1.0
fname            = ML_chargeRandomGen


command          = fss_analysis
file_path        = MUST
atomtype_list    = None
stepsize         = 0.01
error_tolerance  = 0.28
bool_abscomp     = True
percent          = 0.95
cut_keyword      = MAE
pallette_nm      = 50
color_map        = rainbow
fname            = FSS_analysis


