# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements

#

# multiple entries can be added to this file, LAMMPS reads the ones it needs

#

# these entries are in LAMMPS "real" units:

#   k [kcal/mol/rad^2], theta_0 [degrees], cutoff [Angstroms]

#

# format of a single entry (one or more lines):

#   element 1 (central atom), element 2, element 3, 

#   k_theta, theta_0, cutoff

#

# (ijj)-->determines cutoff for i-j distance

# (jik)-->determines k, theta_0 for i-j-k angle term

#

# ielem jelem kelem	k     theta_0 cutoff

   O     M     M  	0.00    0.00    2.80

   O     H     H        0.00    0.00    1.20

   O     M     H  	6.35  120.00	0.00

   O     H     M  	6.35  120.00    0.00

# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements

#

# multiple entries can be added to this file, LAMMPS reads the ones it needs

#

# these entries are in LAMMPS "real" units:

#   k [kcal/mol/rad^2], theta_0 [degrees], cutoff [Angstroms]

#

# format of a single entry (one or more lines):

#   element 1 (central atom), element 2, element 3, 

#   k_theta, theta_0, cutoff

#

# (ijj)-->determines cutoff for i-j distance

# (jik)-->determines k, theta_0 for i-j-k angle term

#

# ielem jelem kelem	k     theta_0 cutoff

   O     M     M  	0.00    0.00    2.80

   O     H     H        0.00    0.00    1.20

   O     M     H  	6.35  120.00	0.00

   O     H     M  	6.35  120.00    0.00

eam.fs	      Finnis-Sinclair EAM format (single element or alloy)

meam	      modified EAM (MEAM) library and individual elements/alloys

meam.spline   modified EAM (MEAM) spline potential

nb3b.harmonic nonbonded 3-body harmonic potential

reax	      ReaxFF potential (see README.reax for more info)

sw	      Stillinger-Weber potential

tersoff	      Tersoff potential