GitHub - jminuse/smrff: A reactive force field implementation in LAMMPS

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 213 Commits
gaussian		gaussian
lammps		lammps
README		README
colvars.py		colvars.py
comb_ff.py		comb_ff.py
ffield.reax.template		ffield.reax.template
gauss.py		gauss.py
include.reax		include.reax
input.reax		input.reax
minmax.include.reax		minmax.include.reax
morse_ff.py		morse_ff.py
opls_ff.py		opls_ff.py
oplsaa.prm		oplsaa.prm
reax_example.py		reax_example.py
reax_ff.py		reax_ff.py
reax_smrff.py		reax_smrff.py
reax_utils.py		reax_utils.py
run_lammps.py		run_lammps.py
smrff_example.py		smrff_example.py
tersoff_example.py		tersoff_example.py
tersoff_ff.py		tersoff_ff.py

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# smrff
A reactive force field implementation in LAMMPS

Most parameters have no effect - can check by varying them, error does not change.
c and d may not need to be varied separately - with right d, curves have same shape for any c > 10 or so. 
Maybe do repulsive parameters (A and lambda1) first, via PbI+, since repulsive terms are supposed to be solely pairwise. Then parameterize attractive terms with repulsive terms fixed. 
Tersoff attraction is too short-ranged: THIS IS WHY REBO AND AIREBO EXIST! Also, COMB.