restrain energy must be incremented. bugfix from robert meissner posted to lammps-users (26d22a4b) · Commits · 郑智淋 / lammps

src/fix_restrain.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -261,7 +261,7 @@ void FixRestrain::restrain_bond(int m)
		if (r > 0.0) fbond = -2.0*rk/r;
		else fbond = 0.0;

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

		// apply force to each of 2 atoms

		@@ -368,7 +368,7 @@ void FixRestrain::restrain_angle(int m)
		dtheta = acos(c) - target[m];
		tk = k * dtheta;

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

		a = -2.0 * tk * s;
		a11 = a*c / rsq1;
		@@ -549,7 +549,7 @@ void FixRestrain::restrain_dihedral(int m)
		df1 *= -mult;
		p += 1.0;

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

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