Search results

drop writepines flag.

enhancementNew feature or requestNew feature or request

Status: Open.

#23 In Ferg-Lab/pines;

·sivadasetty openedon 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 openedon 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 openedon 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 openedon 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 openedon 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 openedon Jul 20, 2023

Helper script to create PLUMED file.

enhancementNew feature or requestNew feature or request

Status: Open.

#10 In Ferg-Lab/pines;

·sivadasetty openedon 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 openedon 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 openedon Jul 19, 2023