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TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
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improvements in Tinker-OpenMM interface & shakeup #40

Closed zhi-wang closed 6 years ago

zhi-wang commented 6 years ago

  1. In Tinker-OpenMM interface, the periodic boundary conditions are enabled for distance and group restraints.

  2. Add if checks for some global "allocatables" in shakeup routine, letting mechanic routine can be called multiple times in a program.