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This version has the following updates.

  • (ATDYN) Fix L-BFGS minimization
  • (SPDYN) Fix free-energy perturbation
  • (SPDYN) Enable local restraints in free-energy perturbation
  • (Analysis) Fix mbar_analysis
  • (Analysis) Stop energy_analysis if there is non-desired mixtures of solvent and solute in angle/dihed/improp/cmap
  • (general) extend maximum characters per line in control file (for recent CHARMM-GUI)

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