Ferg-Lab/pines

Issues

• Add documentation on ANN function (updated its README) and its alternative PyTorch model via mlcolvar.

  #11 opened a year ago by sivadasetty
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• drop writepines flag.

  #23 opened a year ago by sivadasetty
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• potential issue with units when PDB is passed to plumed driver along with a trajectory (.xtc/.dcd)

  #22 opened a year ago by sivadasetty
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• Inconsistent output from colvar print and writepinestraj.

  #16 opened a year ago by sivadasetty
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• add readme file to examples directory.

  #20 opened a year ago by sivadasetty
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• Add option to disable/enable log.

  #13 opened a year ago by sivadasetty
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• Simplify parameterization of nl_cutoff and switching function parameters for solute-solvent.

  #17 opened a year ago by sivadasetty
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• Add helper notes on selecting NL_cutoff and NL_stride.

  #14 opened a year ago by sivadasetty
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• Helper script to create PLUMED file.

  #10 opened a year ago by sivadasetty
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• Support for eliminating specific atom type combinations or blocks.

  #9 opened a year ago by sivadasetty
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• Documentation on required format and changes to input reference PDB file

  #2 opened a year ago by sivadasetty
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• Parameterization process for rational switching function

  #3 opened a year ago by sivadasetty
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• Documentation on supported parameters

  #1 opened a year ago by sivadasetty
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• Separate function for processing PDB or input reference structure file.

  #4 opened a year ago by sivadasetty
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