diff --git a/examples/flex-EFP/Scripts/make_AAs.py b/examples/flex-EFP/Scripts/make_AAs.py index 37ce4b9..03993f8 100644 --- a/examples/flex-EFP/Scripts/make_AAs.py +++ b/examples/flex-EFP/Scripts/make_AAs.py @@ -12,21 +12,21 @@ import numpy as np import sys -efp_g96='efp_pair53004.g96' -#efp_g96=sys.argv[1] +#efp_g96='efp_pair53004.g96' +efp_g96=sys.argv[1] with open(efp_g96, 'r') as inp: f0 = inp.readlines() -full_g96='confout_pair53004.g96' -#full_g96=sys.argv[2] +#full_g96='confout_pair53004.g96' +full_g96=sys.argv[2] with open(full_g96, 'r') as g96: g0 = g96.readlines() -settings_file='2user_defined.txt' -#settings_file=sys.argv[3] +#settings_file='2user_defined.txt' +settings_file=sys.argv[3] -topol_file='edit_topol.itp' -#topol_file=sys.argv[4] +#topol_file='edit_topol.itp' +topol_file=sys.argv[4] # Data and parameters diff --git a/examples/flex-EFP/Scripts/make_bcls.py b/examples/flex-EFP/Scripts/make_bcls.py index 767c942..441f599 100644 --- a/examples/flex-EFP/Scripts/make_bcls.py +++ b/examples/flex-EFP/Scripts/make_bcls.py @@ -9,10 +9,11 @@ """ import numpy as np +import sys #site='359' -#g96_file=sys.argv[1] -g96_file='efp_pair53004.g96' +g96_file=sys.argv[1] +#g96_file='efp_pair53004.g96' #site=sys.argv[2] tailside='C6'