diff --git a/src/YAFF/bond_mm3.cpp b/src/YAFF/bond_mm3.cpp index a5ef6fb8bc..31ce2dad3e 100644 --- a/src/YAFF/bond_mm3.cpp +++ b/src/YAFF/bond_mm3.cpp @@ -31,7 +31,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -BondMM3::BondMM3(LAMMPS *lmp) : Bond(lmp) {} +BondMM3::BondMM3(LAMMPS *lmp) : Bond(lmp) +{ + born_matrix_enable = 1; +} /* ---------------------------------------------------------------------- */ @@ -219,3 +222,19 @@ double BondMM3::single(int type, double rsq, else fforce = 0.0; return k2[type]*dr2*(1.0+K3*dr+K4*dr2); } + +/* ---------------------------------------------------------------------- */ + +void BondMM3::born_matrix(int type, double rsq, int /*i*/, int /*j*/, double &du, double &du2) +{ + double r = sqrt(rsq); + double dr = r - r0[type]; + double dr2 = dr * dr; + double dr3 = dr2 * dr; + + double K3 = -2.55 * k2[type] /force->angstrom; + double K4 = 7.0 * k2[type] * 2.55 * 2.55 / (12.0 * force->angstrom * force->angstrom); + + du = 2.0 * k2[type] * dr + 3.0 * K3 * dr2 + 4.0 * K4 * dr3; + du2 = 2.0 * k2[type] + 6.0 * K3 * dr + 12.0 * K4 * dr2; +}