Login / Signup
QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS.
Changru Ma
Layla Martin-Samos
Stefano Fabris
Alessandro Laio
Simone Piccinin
Published in:
Comput. Phys. Commun. (2015)
Keyphrases
</>
feature selection
black box
quantum computation
molecular dynamics
rms error
databases
simulation models
data mining
machine learning
classification accuracy
domain specific
computer assisted
simulation environment
quantum mechanics
web data extraction
channel capacity