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added molecule option to compute group/group command

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Steve Plimpton
2017-02-10 09:25:32 -07:00
parent 02b0e6cc55
commit 0068ef5616
16 changed files with 295 additions and 15 deletions
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# DATE: 2016-12-21 CONTRIBUTOR: Sayyed Jalil Mahdizadh, saja.mahdizadeh@gmail.com CITATION: Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
# other quantities are unitless
# This is the Ge reparameterization from the following paper:
# Optimized Tersoff empirical potential for germanene
# Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)
# format of a single entry (one or more lines):
# element 1, element 2, element 3,
# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.2 -0.35 0.75627 5.017e-7 1.71 430.0 2.95 0.15 2.4451 1760.1