command      = file_gen_gaussian
toppath      = bpyr_bf4_scale08_gencom.top
file_path    = BPYR_BF4_prod_10ns_trr.pdb
gennm        = 2          # default is 5
select_range = 10         # default is 10
fname        = GaussInput
basis_set    = # HF/6-31G(d) Pop=CHelpG  # the first '#' is not treated like comment
charge_spin  = 0 1

