Affiliation:
1. Chemical & Materials Engineering, New Mexico State University, Las Cruces, NM 88001, USA
Abstract
This article introduces an automated protocol for optimizing the flexibility parameters (to be used in classical forcefields) through regularized linear regression and applies this new method to 116 metal–organic frameworks.
Funder
Division of Materials Research
Office of Advanced Cyberinfrastructure
University of Texas at Austin
Publisher
Royal Society of Chemistry (RSC)