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Published 20 hours ago • verified publisher icon proteneer

Local MD: No interaction group

Open badisa opened this issue 2 years ago • 0 comments

  • Adds Local MD
  • Resolves #792
  • Other minor aesthetic changes

Currently this is implemented without the Interaction group. The logic becomes more complex as you have to construct a bound potential in C++ from the existing and potentially nested Nonbonded object. In initial pass it didn't behave, and will leave to another PR.

Benchmarks image

badisa avatar Aug 25 '22 21:08 badisa