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Published 20 hours ago • verified publisher icon open2c

Make masses changeable

Open SGrosse-Holz opened this issue 1 year ago • 0 comments

Description

move the initialization of Simulation.masses to the constructor, such that it can be edited before the actual openmm.System and openmm.Context are created. Necessary for particles with different masses.

PR Checklist

  • [] apply "black" to the whole codebase (black .)
  • [] apply isort to the codebase (isort .)
  • [] fun flake8 and try to resolve all the issues (work in progress!)

SGrosse-Holz avatar Dec 05 '23 11:12 SGrosse-Holz