Loading doc/src/pair_python.txt +3 −3 Original line number Diff line number Diff line Loading @@ -107,15 +107,15 @@ class LJCutMelt(LAMMPSPairPotential): # set coeffs: 48*eps*sig**12, 24*eps*sig**6, # 4*eps*sig**12, 4*eps*sig**6 self.units = 'lj' self.coeff = {'lj' : {'lj' : (48.0,24.0,4.0,4.0)}} self.coeff = \{'lj' : \{'lj' : (48.0,24.0,4.0,4.0)\}\} :pre The class also has to provide two methods for the computation of the potential energy and forces, which have be named {compute_force}, and {compute_energy}, which both take 3 numerical arguments: rsq = the square of the distance between a pair of atoms (float) :li itype = the (numerical) type of the first atom :li rsq = the square of the distance between a pair of atoms (float) :l itype = the (numerical) type of the first atom :l jtype = the (numerical) type of the second atom :ul This functions need to compute the force and the energy, respectively, Loading examples/ASPHERE/poly/in.poly +1 −0 Original line number Diff line number Diff line Loading @@ -62,6 +62,7 @@ pair_coeff 3 3 1.0 1.5 pair_coeff 1 4 0.0 1.0 0.5 pair_coeff 2 4 0.0 1.0 1.0 pair_coeff 3 4 0.0 1.0 0.75 pair_coeff 4 4 0.0 1.0 0.0 delete_atoms overlap 1.0 small big Loading examples/ASPHERE/poly/in.poly.mp +1 −0 Original line number Diff line number Diff line Loading @@ -62,6 +62,7 @@ pair_coeff 3 3 1.0 1.5 pair_coeff 1 4 0.0 1.0 0.5 pair_coeff 2 4 0.0 1.0 1.0 pair_coeff 3 4 0.0 1.0 0.75 pair_coeff 4 4 0.0 1.0 0.0 delete_atoms overlap 1.0 small big Loading Loading
doc/src/pair_python.txt +3 −3 Original line number Diff line number Diff line Loading @@ -107,15 +107,15 @@ class LJCutMelt(LAMMPSPairPotential): # set coeffs: 48*eps*sig**12, 24*eps*sig**6, # 4*eps*sig**12, 4*eps*sig**6 self.units = 'lj' self.coeff = {'lj' : {'lj' : (48.0,24.0,4.0,4.0)}} self.coeff = \{'lj' : \{'lj' : (48.0,24.0,4.0,4.0)\}\} :pre The class also has to provide two methods for the computation of the potential energy and forces, which have be named {compute_force}, and {compute_energy}, which both take 3 numerical arguments: rsq = the square of the distance between a pair of atoms (float) :li itype = the (numerical) type of the first atom :li rsq = the square of the distance between a pair of atoms (float) :l itype = the (numerical) type of the first atom :l jtype = the (numerical) type of the second atom :ul This functions need to compute the force and the energy, respectively, Loading
examples/ASPHERE/poly/in.poly +1 −0 Original line number Diff line number Diff line Loading @@ -62,6 +62,7 @@ pair_coeff 3 3 1.0 1.5 pair_coeff 1 4 0.0 1.0 0.5 pair_coeff 2 4 0.0 1.0 1.0 pair_coeff 3 4 0.0 1.0 0.75 pair_coeff 4 4 0.0 1.0 0.0 delete_atoms overlap 1.0 small big Loading
examples/ASPHERE/poly/in.poly.mp +1 −0 Original line number Diff line number Diff line Loading @@ -62,6 +62,7 @@ pair_coeff 3 3 1.0 1.5 pair_coeff 1 4 0.0 1.0 0.5 pair_coeff 2 4 0.0 1.0 1.0 pair_coeff 3 4 0.0 1.0 0.75 pair_coeff 4 4 0.0 1.0 0.0 delete_atoms overlap 1.0 small big Loading
