+13.50000000000000E+000 +1.040000000000000E-002 +3.400000000000000E+000 # 1. Lennard-Jones (LJ) epsilon (second row) and sigma (third row) parameters # taken from: # # Newton Bernardes, "Theory of Solid Ne, A, Kr, and Xe at 0K", # Phys. Rev., 112(5):1534-1539, 1958. # # The LJ epsilon parameter is given in erg in the paper. This is converted # to eV and three significant are retained. # # 2. The cutoff radius is computed so that # # phi(rcut)=tol*|phi(rmin)|, (*) # # where phi(r) is the LJ potential, 'rcut' is the cutoff radius, # 'rmin' is the radius at which phi(r) is a minimum, and # 'tol' is a small number. For LJ it can be shown that the solution # to (*) is # # rcut ~= (4/tol)^(1/6) * sigma (for tol << 1) # # The cutoff radius in this file is for a "medium" tolerance of tol = 1.e-3: # # rcut = (4/1.e-3)^(1/6) * 3.4 ~= 13.5 Angstrom # # CDDL HEADER START # # The contents of this file are subject to the terms of the Common Development # and Distribution License Version 1.0 (the "License"). # # You can obtain a copy of the license at # http://www.opensource.org/licenses/CDDL-1.0. See the License for the # specific language governing permissions and limitations under the License. # # When distributing Covered Code, include this CDDL HEADER in each file and # include the License file in a prominent location with the name LICENSE.CDDL. # If applicable, add the following below this CDDL HEADER, with the fields # enclosed by brackets "[]" replaced with your own identifying information: # # Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. # # CDDL HEADER END # # # Copyright (c) 2013, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ellad B. Tadmor #