Issues

• drop writepines flag.

  enhancement
  Ferg-Lab/pines#23 · Filter by author sivadasetty opened on Jul 21, 2023

• add readme file to examples directory.

  documentation
  Ferg-Lab/pines#20 · Filter by author sivadasetty opened on Jul 21, 2023

• Simplify parameterization of nl_cutoff and switching function parameters for solute-solvent.

  enhancement
  Ferg-Lab/pines#17 · Filter by author sivadasetty opened on Jul 20, 2023

• Inconsistent output from colvar print and writepinestraj.

  enhancement
  Ferg-Lab/pines#16 · Filter by author sivadasetty opened on Jul 20, 2023

• Add helper notes on selecting NL_cutoff and NL_stride.

  documentation
  Ferg-Lab/pines#14 · Filter by author sivadasetty opened on Jul 20, 2023

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

  documentation
  Ferg-Lab/pines#11 · Filter by author sivadasetty opened on Jul 20, 2023

• Helper script to create PLUMED file.

  enhancement
  Ferg-Lab/pines#10 · Filter by author sivadasetty opened on Jul 20, 2023

• Support for eliminating specific atom type combinations or blocks.

  enhancement
  Ferg-Lab/pines#9 · Filter by author sivadasetty opened on Jul 20, 2023

• Separate function for processing PDB or input reference structure file.

  enhancement
  Ferg-Lab/pines#4 · Filter by author sivadasetty opened on Jul 19, 2023