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UID:pretalx-2023-8MMNUD@cfp.scipy.org
DTSTART;TZID=CST:20230712T152500
DTEND;TZID=CST:20230712T155500
DESCRIPTION:The Open Force Field (OpenFF) initiative was formed to build a 
 new generation of force fields for molecular dynamics (MD) simulations usi
 ng modern data-driven techniques. Openness is one of our fundamental found
 ing principles\, and everything we produce is released openly and accessib
 ly so that the community can validate\, modify\, or extend our work. Here 
 we introduce some flagship packages in our ecosystem and the advances they
  have enabled in force field science and MD workflows. These include fitti
 ng custom functional forms\, exploring the addition of off-site charges\, 
 and using neural networks to assign charges to protein-ligand systems.
DTSTAMP:20260315T234307Z
LOCATION:Grand Salon C
SUMMARY:Open Force Field: next-generation force fields with open data\, ope
 n software\, and open science - Jeff Wagner
URL:https://cfp.scipy.org/2023/talk/8MMNUD/
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