force field
Searching chemical spacePosted on 26 Jul 2021
by Trevor Gokey
Find new parameters by programmatic manipulation of SMARTS
How to train your force fieldPosted on 1 Jul 2021
by Simon Boothroyd, updated 11 July 2023 by Brent Westbrook and Alexandra McIsaac
Building a force field from entirely within a Jupyter notebook
Infrastructure Lessons-learnedPosted on 19 May 2021
by Jeff Wagner
Nearly three years of organizational practices on the OpenFF infrastructure team
Announcing two new releases!Posted on 27 Oct 2020
by David Mobley, Karmen Condic-Jurkic
Open Force Field Initiative releases the latest Parsley update (OpenFF-1.3.0) and OpenFF Toolkit version 0.8.0.
Version 1.1.0 "Parsley" UpdatePosted on 3 Mar 2020
by Hyesu Jang
Details of Version 1.1.0 “Parsley”
Webinar by Andreas Krämer: Automated Optimization Approaches for the CHARMM Lipid Force Field (Dec 17, 2019)Posted on 2 Dec 2019
by Karmen Condic-Jurkic
Andreas Krämer will talk about automated optimization of the CHARMM36 lipid force field on Dec 17 at 2 pm (ET).
Webinar by Falk Hoffmann: Using NMR relaxation data to improve the dynamics of methyl groups in AMBER and CHARMM force fields (Sep 20, 2019)Posted on 5 Sep 2019
by Karmen Condic-Jurkic
Falk Hoffmann will give a webinar on Sep 20 at 11 am (EDT) about his recent study on methyl group dynamics in amino acid side-chains using MD simulations and NMR relaxation rates
Webinar by Chuan Tian: ff19SB - Amino acid specific protein backbone parameters trained against quantum mechanics energies in solution (Sep 12, 2019)Posted on 3 Sep 2019
by Karmen Condic-Jurkic
Chuan Tian presents his work on the latest version of Amber force field (ff19SB) at 1 pm (ET) on Sep 12
Release-1 update (Aug 15, 2019)Posted on 20 Aug 2019
by Karmen Condic-Jurkic
Details of the first force field optimization sprint and meeting notes from #release-1 call on Aug 15, 2019
Release-1 update (Jul 16, 2019)Posted on 16 Jul 2019
by Karmen Condic-Jurkic
Details of the first force field optimization sprint