Loading...

Analytical Hessians for Ewald and particle mesh Ewald electrostatics

The particle mesh Ewald (PME) method has become ubiquitous in the molecular simulation community due to its ability to deliver long range electrostatics accurately with [Formula: see text] complexity. Despite this widespread use, spanning more than two decades, second derivatives (Hessians) have not...

Full description

Saved in:
Bibliographic Details
Published in:J Chem Phys
Main Authors: Simmonett, Andrew C., Brooks, Bernard R.
Format: Artigo
Language:Inglês
Published: AIP Publishing LLC 2021
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC8064412/
https://ncbi.nlm.nih.gov/pubmed/33722046
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0044166
Tags: Add Tag
No Tags, Be the first to tag this record!