Search

Categories

Catalysis

(1)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Keywords

Free Energy Surfaces

Authors

3 results in Keywords: Free Energy Surfaces

Physical Chemistry

An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package

Shitanshu Bajpai, Brian Petkov, Muchen Tong, Charlles Abreu, Nisanth Nair, Mark Tuckerman

Version 1 posted 30 March 2023

985

Downloads

Theoretical and Computational Chemistry

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Frédéric Célerse, Matthew Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

Version 1 posted 06 December 2023

135

Downloads

Theoretical and Computational Chemistry

On the Reproducibility of Free Energy Surfaces in Machine-Learned Collective Variable Spaces

Florian M. Dietrich, Matteo Salvalaglio

Version 3 posted 11 April 2025

306

Downloads