Update fix_restrain.cpp (b4e5828a) · Commits · 郑智淋 / lammps

src/fix_restrain.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -279,7 +279,7 @@ void FixRestrain::restrain_bond(int m)
		else fbond = 0.0;

		ebond += rk*dr;
		energy += ebond;
		energy += rk*dr;

		// apply force to each of 2 atoms

		@@ -387,7 +387,7 @@ void FixRestrain::restrain_angle(int m)
		tk = k * dtheta;

		eangle += tk*dtheta;
		energy += eangle;
		energy += tk*dtheta;

		a = -2.0 * tk * s;
		a11 = a*c / rsq1;
		@@ -568,7 +568,7 @@ void FixRestrain::restrain_dihedral(int m)
		p += 1.0;

		edihed += k * p;
		energy += edihed;
		energy += k * p;

		fg = vb1xvb2xm + vb1yvb2ym + vb1z*vb2zm;
		hg = vb3xvb2xm + vb3yvb2ym + vb3z*vb2zm;