compute energy correctly for bond style gromos (6b34a305) · Commits · 郑智淋 / lammps

src/MOLECULE/bond_gromos.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -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 = -4.0k[type] dr;
		return k[type]*dr;
		return k[type]drdr;
		}

		/* ----------------------------------------------------------------------