ccs_fit.scripts.ccs_export_FF

Module Contents

Functions

Buckingham(r, A, B, C)
Lennard_Jones(r, eps, sigma)
Morse(r, De, a, re)
Pedone(r, De, a, re, C)
_write(elem1, elem2, CCS_params, f_Buck, f_LJ, f_Mor, ...)
write_LAMMPS(jsonfile[, scale, format])
write_GULP(jsonfile[, scale, format])	spline <cubic> <reverse> <intra/inter> <bond/x12/x13/x14/mol/o14/g14> <kcal/kjmol> <type_of_bond>
write_FF(CCS_params_file)
main()

ccs_fit.scripts.ccs_export_FF.Buckingham(r, A, B, C)

ccs_fit.scripts.ccs_export_FF.Lennard_Jones(r, eps, sigma)

ccs_fit.scripts.ccs_export_FF.Morse(r, De, a, re)

ccs_fit.scripts.ccs_export_FF.Pedone(r, De, a, re, C)

ccs_fit.scripts.ccs_export_FF._write(elem1, elem2, CCS_params, f_Buck, f_LJ, f_Mor, f_Ped, exp=True)

ccs_fit.scripts.ccs_export_FF.write_LAMMPS(jsonfile, scale=50, format='lammps')

ccs_fit.scripts.ccs_export_FF.write_GULP(jsonfile, scale=50, format='GULP')

spline <cubic> <reverse> <intra/inter> <bond/x12/x13/x14/mol/o14/g14> <kcal/kjmol> <type_of_bond> atom1 atom2 <shift> <rmin> rmax <1*flag> energy_1 distance_1 energy_2 distance_2

ccs_fit.scripts.ccs_export_FF.write_FF(CCS_params_file)

ccs_fit.scripts.ccs_export_FF.main()