BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Penn Engineering Events - ECPv6.15.18//NONSGML v1.0//EN
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-CALNAME:Penn Engineering Events
X-ORIGINAL-URL:https://seasevents.nmsdev7.com
X-WR-CALDESC:Events for Penn Engineering Events
REFRESH-INTERVAL;VALUE=DURATION:PT1H
X-Robots-Tag:noindex
X-PUBLISHED-TTL:PT1H
BEGIN:VTIMEZONE
TZID:America/New_York
BEGIN:DAYLIGHT
TZOFFSETFROM:-0500
TZOFFSETTO:-0400
TZNAME:EDT
DTSTART:20210314T070000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:-0400
TZOFFSETTO:-0500
TZNAME:EST
DTSTART:20211107T060000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:-0500
TZOFFSETTO:-0400
TZNAME:EDT
DTSTART:20220313T070000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:-0400
TZOFFSETTO:-0500
TZNAME:EST
DTSTART:20221106T060000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:-0500
TZOFFSETTO:-0400
TZNAME:EDT
DTSTART:20230312T070000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:-0400
TZOFFSETTO:-0500
TZNAME:EST
DTSTART:20231105T060000
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTART;TZID=America/New_York:20220802T100000
DTEND;TZID=America/New_York:20220802T113000
DTSTAMP:20260405T175932
CREATED:20220719T203544Z
LAST-MODIFIED:20220719T203544Z
UID:7052-1659434400-1659439800@seasevents.nmsdev7.com
SUMMARY:MEAM Seminar: "Neural Network Assisted Open Boundaries for Molecular Dynamics Simulations"
DESCRIPTION:Molecular dynamics simulations allow for the visualization and analysis of atoms and molecules. The choice of boundary conditions in these simulations can impact the overall system\, and is an important design decision. In particular\, open boundary molecular dynamics simulations is one type of methodology that allows for the treatment of atomistic models with non equilibrium conditions. In this seminar\, I introduce an approach to the treatment of open boundaries using machine learning. A neural network-assisted design will be presented that can emulate the physics and reduce the computational cost of open boundary simulations. Particle influxes and neural network-derived forces are applied at the boundaries of an open domain consisting of explicitly modeled Lennard-Jones atoms in order to represent the effects of an unmodeled surrounding fluid. Canonical ensemble simulations with periodic boundaries are used to train the neural network and to sample boundary fluxes. The method\, as implemented in the LAMMPS molecular simulation package\, yields results comparable to those calculated using periodic molecular dynamics and runs two orders of magnitude faster than a comparable grand canonical molecular dynamics system.
URL:https://seasevents.nmsdev7.com/event/meam-seminar-neural-network-assisted-open-boundaries-for-molecular-dynamics-simulations/
LOCATION:Towne 313\, 220 S. 33rd Street\, Philadelphia\, PA\, 19104\, United States
CATEGORIES:Seminar
ORGANIZER;CN="Mechanical Engineering and Applied Mechanics":MAILTO:meam@seas.upenn.edu
END:VEVENT
END:VCALENDAR