High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training Algorithm
Author:
Affiliation:
1. Institute of Theoretical Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00211
Reference97 articles.
1. Ab initio quantum chemistry: Methodology and applications
2. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
3. Empirical force fields for biological macromolecules: Overview and issues
4. Reactive Potentials for Advanced Atomistic Simulations
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