Added equation for lj_cubic (0833cc51) · Commits · 郑智淋 / lammps

doc/pair_lj_cubic.html

+4 −3

Original line number	Diff line number	Diff line
		@@ -27,7 +27,7 @@ energy and force are continuous everywhere.
		Inside the inflection point the interaction is identical to the
		standard 12/6 <A HREF = "pair_lj.html">Lennard-Jones</A> potential.
		The LJ function outside the inflection point is replaced
		with a cubic function of distance. The energy, force and second
		with a cubic function of distance. The energy, force, and second
		derivative are continuous at the inflection point.
		The cubic coefficient A3 is chosen so
		that both energy and force go to zero at the cutoff distance.
		@@ -37,9 +37,10 @@ Outside the cutoff distance the energy and force are zero.
		</CENTER>
		<P>The location of the inflection point rs is defined
		by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance
		is defined by rc/rs = 67/48. The analytic expression for the
		is defined by rc/rs = 67/48 or rc/sigma = 1.737....
		The analytic expression for the
		the cubic coefficient
		A3*rmin^3/epsilon = 27.93357 is given in the paper
		A3*rmin^3/epsilon = 27.93... is given in the paper by
		Holian and Ravelo <A HREF = "#Holian">(Holian)</A>.
		</P>
		<P>This potential is commonly used to study the mechanical behavior

+4 −3

Original line number	Diff line number	Diff line
		@@ -24,7 +24,7 @@ energy and force are continuous everywhere.
		Inside the inflection point the interaction is identical to the
		standard 12/6 "Lennard-Jones"_pair_lj.html potential.
		The LJ function outside the inflection point is replaced
		with a cubic function of distance. The energy, force and second
		with a cubic function of distance. The energy, force, and second
		derivative are continuous at the inflection point.
		The cubic coefficient A3 is chosen so
		that both energy and force go to zero at the cutoff distance.
		@@ -34,9 +34,10 @@ Outside the cutoff distance the energy and force are zero.

		The location of the inflection point rs is defined
		by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance
		is defined by rc/rs = 67/48. The analytic expression for the
		is defined by rc/rs = 67/48 or rc/sigma = 1.737....
		The analytic expression for the
		the cubic coefficient
		A3*rmin^3/epsilon = 27.93357 is given in the paper
		A3*rmin^3/epsilon = 27.93... is given in the paper by
		Holian and Ravelo "(Holian)"_#Holian.

		This potential is commonly used to study the mechanical behavior