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drop writepines flag.

enhancementNew feature or requestNew feature or request

Status: Open.

#23 In Ferg-Lab/pines;

· sivadasetty opened on Jul 21, 2023

add readme file to examples directory.

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#20 In Ferg-Lab/pines;

· sivadasetty opened on Jul 21, 2023

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

enhancementNew feature or requestNew feature or request

Status: Open.

#17 In Ferg-Lab/pines;

· sivadasetty opened on Jul 20, 2023

Inconsistent output from colvar print and writepinestraj.

enhancementNew feature or requestNew feature or request

Status: Open.

#16 In Ferg-Lab/pines;

· sivadasetty opened on Jul 20, 2023

Add helper notes on selecting NL_cutoff and NL_stride.

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#14 In Ferg-Lab/pines;

· sivadasetty opened on Jul 20, 2023

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

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#11 In Ferg-Lab/pines;

· sivadasetty opened on Jul 20, 2023

Helper script to create PLUMED file.

enhancementNew feature or requestNew feature or request

Status: Open.

#10 In Ferg-Lab/pines;

· sivadasetty opened on Jul 20, 2023

Support for eliminating specific atom type combinations or blocks.

enhancementNew feature or requestNew feature or request

Status: Open.

#9 In Ferg-Lab/pines;

· sivadasetty opened on Jul 20, 2023

Separate function for processing PDB or input reference structure file.

enhancementNew feature or requestNew feature or request

Status: Open.

#4 In Ferg-Lab/pines;

· sivadasetty opened on Jul 19, 2023