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Error in system building

Status: Open.

#47 In bigginlab/ABFE_workflow;

· vecos1990 opened on Dec 18, 2025

Error when running the ABFE

Status: Open.

#44 In bigginlab/ABFE_workflow;

· vecos1990 opened on Jul 30, 2025

Custom lambda values and FEP for charged ligands

enhancementNew feature or requestNew feature or request

Status: Open.

#41 In bigginlab/ABFE_workflow;

· nvthaomy opened on Jan 23, 2025

The workflow seems to stop without completing the calculations.

Status: Open.

#39 In bigginlab/ABFE_workflow;

· Shubhangi1397 opened on Jan 13, 2025

Snakemake check output before the end of jobs

Status: Open.

#38 In bigginlab/ABFE_workflow;

· raweru opened on Nov 16, 2024

Gromacs 2024 tpx version not compatible with latest MDAnalysis TPRParser

Status: Open.

#35 In bigginlab/ABFE_workflow;

· raweru opened on Nov 8, 2024

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

Status: Open.

#31 In bigginlab/ABFE_workflow;

· raweru opened on Oct 31, 2024

TypeError: 'NoneType' object is not subscriptable

bugSomething isn't workingSomething isn't working

Status: Open.

#30 In bigginlab/ABFE_workflow;

· lake-chao opened on Oct 25, 2024

Using the ABFE_workflow without a scheduler

Status: Open.

#28 In bigginlab/ABFE_workflow;

· NiklasTR opened on Jul 18, 2024

Documentation on expected Slurm configuration

Status: Open.

#25 In bigginlab/ABFE_workflow;

· DAlvGar opened on Jul 4, 2024

Allow the ability to add arbitrary control parameters to mdrun

enhancementNew feature or requestNew feature or request

Status: Open.

#2 In bigginlab/ABFE_workflow;

· IAlibay opened on Dec 15, 2022