Eipgen / pyqeq Public

Notifications You must be signed in to change notification settings
Fork 0
Star 4

simple implementation code with Qeq

4 stars 0 forks Branches Tags Activity

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
README.md		README.md
atom.xyz		atom.xyz
pyqeq.py		pyqeq.py
qeq.txt		qeq.txt
qeq_reaxff2008.txt		qeq_reaxff2008.txt
qeq_reaxff2016.txt		qeq_reaxff2016.txt

Repository files navigation

pyqeq

a simple implementation of Qeq with python

Qeq charge in different method and parameters

	openbabel	ReaxFF2008	ReaxFF2016
C	3.74948417	-0.19207886	-0.12950447
H	-0.93771314	0.04782188	0.03240605
H	-0.93662544	0.04827773	0.03233063
H	-0.93683606	0.04826652	0.03233617
H	-0.93830954	0.04771272	0.03243162

About

simple implementation code with Qeq

charge qeq

Report repository

Releases

No releases published

Packages

No packages published

Languages

Python 100.0%