diff --git a/doc/src/pair_python.txt b/doc/src/pair_python.txt index af6d08cb56651c1d2e067a2433cb6a7f024c2c44..557db37bbb3feafce84ec605a5e501f51dd41ba3 100644 --- a/doc/src/pair_python.txt +++ b/doc/src/pair_python.txt @@ -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, diff --git a/examples/ASPHERE/poly/in.poly b/examples/ASPHERE/poly/in.poly index 77df095e1518192862065a8d05671f4bd0ab20e4..3496a774bbb05af9c1b2627f502bc57f4c98e471 100644 --- a/examples/ASPHERE/poly/in.poly +++ b/examples/ASPHERE/poly/in.poly @@ -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 diff --git a/examples/ASPHERE/poly/in.poly.mp b/examples/ASPHERE/poly/in.poly.mp index 5ced616e7c664fc756626f3ddf6d4907c1d39e8f..1c6a1faee36f0395a494131a8fe98faa55be19a7 100644 --- a/examples/ASPHERE/poly/in.poly.mp +++ b/examples/ASPHERE/poly/in.poly.mp @@ -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