diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 32bea45996..4e409b7a72 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -81,7 +81,7 @@ void BondGromos::compute(int eflag, int vflag) // force & energy fbond = -4.0 * kdr; - if (eflag) ebond = kdr; + if (eflag) ebond = kdr*dr; // apply force to each of 2 atoms @@ -195,7 +195,7 @@ double BondGromos::single(int type, double rsq, int i, int j, { double dr = rsq - r0[type]*r0[type]; fforce = -4.0*k[type] * dr; - return k[type]*dr; + return k[type]*dr*dr; } /* ----------------------------------------------------------------------