forked from lijiext/lammps
21 lines
723 B
Plaintext
21 lines
723 B
Plaintext
# 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
|
|
|