Closed Luthaf closed 4 years ago
Only allow one potential per pair/bond/..., both in lumol-core and input files.
This transforms
[input] version = 1 [global] cutoff = "3 A" tail_correction = true [[pairs]] atoms = ["B", "B"] lj = {sigma = "3 A", epsilon = "5.9 kJ/mol"} [[pairs]] atoms = ["C", "C"] harmonic = {x0 = "3 A", k = "5.9 kJ/mol/A^2"} [[angles]] atoms = ["C", "C", "C"] morse = {A = "30 deg^-1", depth = "25 kJ/mol", x0 = "109 deg"} [[angles]] atoms = ["D", "D", "D"] harmonic = {x0 = "80 deg", k = "5.9 kJ/mol/deg^2"}
into
[input] version = 1 [global] cutoff = "3 A" tail_correction = true [pairs] B-B = {type = "lj", sigma = "3 A", epsilon = "5.9 kJ/mol"} C-C = {type = "harmonic", x0 = "3 A", k = "5.9 kJ/mol/A^2"} [angles] C-C-C = {type = "morse", A = "30 deg^-1", depth = "25 kJ/mol", x0 = "109 deg"} D-D-D = {type = "harmonic", x0 = "80 deg", k = "5.9 kJ/mol/deg^2"}
Only allow one potential per pair/bond/..., both in lumol-core and input files.
This transforms
into