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BEGIN:VEVENT
DTSTAMP:20261016T023649Z
UID:https://www.mpip-mainz.mpg.de/events/26673/536464
DTSTART:20201201T130000Z
DTEND:20201201T140000Z
CLASS:PUBLIC
CREATED:20201129T154741Z
DESCRIPTION:Billion atom simulations are just now becoming possible in mole
 cular simulation for nanoseconds. We've also crossed the millisecond barri
 er for simulating biomacromolecules. What's left? Unfortunately\, a typica
 l cell contains 100 trillion atoms. Even simulating something like a polym
 er nanoparticle (~100 million atoms) has timescales of interest far beyond
  nanoseconds. One way around the length-scale limitation is coarse-grained
  simulation. Coarse-graining requires two ingredients: (i) a mapping that 
 determines how to group atoms into coarse beads and (ii) a force field tha
 t describes these interactions. In this talk\, I will describe our recent 
 progress on determining mapping operators\, which has previously been an a
 rcane topic with little rigor. We've developed novel theory\, shown what r
 ole symmetry plays\, and developed ML models that find mappings for arbitr
 ary molecular systems. Finding the force field of a coarse-grained model i
 s a rich field with a long history. Typically\, it is broken into two type
 s: top-down\, where we choose the force field to reproduce an observed pho
 nemenon in experiment\; and bottom-up\, where we draw upon the observed fo
 rces in a molecular simulation. I will describe our recent work on combini
 ng these approaches to create hybrid top-down/bottom-up models via the pri
 nciple of maximum entropy.\nVortragende(r): Prof. Andrew White
LAST-MODIFIED:20201210T105422Z
LOCATION:Digital see link
ORGANIZER;CN=Joseph Rudzinski:mailto:rudzinski@mpip-mainz.mpg.de
SUMMARY:Improving accuracy of systematic coarse-grained simulations
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26673/536464
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