grand: A Python Module for Grand Canonical Water Sampling in OpenMM.

Marley L. Samways Hannah E. Bruce Macdonald Jonathan W. Essex

Published in: J. Chem. Inf. Model. (2020)

Keyphrases

programming language
open source
genetic algorithm
open source software
real time
neural network
machine learning
databases
case study
similarity measure
search algorithm
artificial neural networks
active learning
monte carlo
sampling strategies