Issues

• Error in system building

  bigginlab/ABFE_workflow#47 · Filter by author vecos1990 opened on Dec 18, 2025
  5

• Error when running the ABFE

  bigginlab/ABFE_workflow#44 · Filter by author vecos1990 opened on Jul 30, 2025
  2

• Custom lambda values and FEP for charged ligands

  enhancement
  bigginlab/ABFE_workflow#41 · Filter by author nvthaomy opened on Jan 23, 2025

• The workflow seems to stop without completing the calculations.

  bigginlab/ABFE_workflow#39 · Filter by author Shubhangi1397 opened on Jan 13, 2025
  3

• Snakemake check output before the end of jobs

  bigginlab/ABFE_workflow#38 · Filter by author raweru opened on Nov 16, 2024

• Gromacs 2024 tpx version not compatible with latest MDAnalysis TPRParser

  bigginlab/ABFE_workflow#35 · Filter by author raweru opened on Nov 8, 2024
  1

• Option -pbc mol requires a .tpr file for the -s option

  bigginlab/ABFE_workflow#31 · Filter by author raweru opened on Oct 31, 2024
  4

• TypeError: 'NoneType' object is not subscriptable

  bug
  bigginlab/ABFE_workflow#30 · Filter by author lake-chao opened on Oct 25, 2024
  5

• Using the ABFE_workflow without a scheduler

  bigginlab/ABFE_workflow#28 · Filter by author NiklasTR opened on Jul 18, 2024
  2

• Documentation on expected Slurm configuration

  bigginlab/ABFE_workflow#25 · Filter by author DAlvGar opened on Jul 4, 2024
  1

• Allow the ability to add arbitrary control parameters to mdrun

  enhancement
  bigginlab/ABFE_workflow#2 · Filter by author IAlibay opened on Dec 15, 2022
  2