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TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
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Exch ind #119

Closed momokchung closed 1 year ago

momokchung commented 1 year ago

Cleaned up routines related to exchpol:

  1. alterpol.f - matrix inversion only done for elements that are used.
  2. damping.f - derivative not computed for energy calculations.
  3. dexpol.f - parts of code moved from the inner loop to outer loop, matrix inversion only done for elements that are used.
  4. induce.f - removed confusing expoli array.