general
Open Force Field Newsletter August 2020Posted on 28 Aug 2020
by Karmen Čondić-Jurkić
This is the first quarterly Open Force Field Newsletter released as a double issue for Q2 and Q3 2020.
Benchmark: OpenFF performance on small molecule energies and geometriesPosted on 25 Jul 2020
by David Hahn
Force Field benchmark on small molecule energies and geometries.
Lee-Ping Wang stepping down from a leadership rolePosted on 22 Jul 2020
by Karmen Condic-Jurkic
Lee-Ping Wang has decided to step down from his role as an OpenFF primary investigator and to continue his involvement as a co-investigator.
Open Force Field Consortium Virtual MeetingPosted on 23 Apr 2020
by Karmen Condic-Jurkic
The Third Open Force Field Consortium Workshop in Zoomverse on May 4-5, 2020.
Open Force Field Initiative receives NIH fundingPosted on 6 Apr 2020
by Michael Shirts
Open Force Field Initiative receives NIH funding
The Third Open Force Field Consortium WorkshopPosted on 25 Feb 2020
by Karmen Condic-Jurkic
The Third Open Force Field Consortium Workshop in Boston on May 4-5, 2020.
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).
The Open Force Field 1.0 small molecule force field, our first optimized force field (codename "Parsley")Posted on 10 Oct 2019
by David Mobley, Yudong Qiu, Simon Boothroyd, Lee-Ping Wang, and John Chodera
At the end of our first year, the Open Force Field Consortium releases its first optimized force field: the Open Force Field 1.0 (codename “Parsley”) small molecule force field
Webinar by Yuanqing Wang: Graph Nets for partial charge prediction (Oct 14, 2019)Posted on 4 Oct 2019
by Karmen Condic-Jurkic
Yuanqing Wang (MSKCC) will talk about his ongoing work on applying machine learning techniques for fast prediction of atomic charges on Oct 14 at 1 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