Amber masthead
Filler image AmberTools22 Amber22 Manuals Tutorials Force Fields Contacts History
Filler image

Useful links:

Amber Home
Download Amber
Amber Citations
GPU Support
Mailing Lists
For Educators
File Formats

Demonstration Materials for Educators

While the algorithms powering Amber are published in numerous journals, and practical instructions for using Amber are provided on this website, neither of these sets of materials offers a hands-on explanation of how the code actually works. The purpose of this new section of the website is to walk through the relevant algorithms with stand-alone, richly commented codes and examples. We hope that this will prompt more interest in Amber itself and in computational chemistry generally. These materials are by no means a complete exposition of everything that Amber does, but we anticipate adding more as time permits.

Article 1: Smooth Particle-Mesh Ewald for Collections of Ions

This demonstration shows how the well-known Smooth Particle-Mesh Ewald method (a special case of the Particle-Particle / Particle-Mesh or P3M algorithm) handles infinite electrostatics in simulations invoking periodic boundary conditions.

By David Cerutti

"How's that for maxed out?"

Last modified: May 3, 2020