Issues

• Add explicit units

  michellab/a3fe#84 · Filter by author fjclark opened on Sep 28, 2026
  

• Allow user to specify extra lines for start of slurm script

  enhancement
  michellab/a3fe#75 · Filter by author fjclark opened on Oct 30, 2025

• Question about using gromacs files as input

  michellab/a3fe#74 · Filter by author obasekigit opened on Oct 21, 2025
  20

• Switch to pymbar 4

  enhancement
  michellab/a3fe#66 · Filter by author fjclark opened on Sep 9, 2025

• Sampling issue for my system

  michellab/a3fe#59 · Filter by author Jay-0520 opened on Aug 20, 2025
  9

• Minimization step performed in the middle of simulations within the adaptive protocol

  michellab/a3fe#58 · Filter by author silviamenin opened on Aug 7, 2025
  10

• OpenMM with CUDA support using GPU

  michellab/a3fe#53 · Filter by author yasirkhanqu opened on Jun 18, 2025
  2

  

• Decouple A3FE from Exscienta's sandpit

  Feature

  michellab/a3fe#52 · Filter by author jmichel80 opened on Jun 17, 2025

• Ligand gets parameterised twice

  enhancement
  Task

  michellab/a3fe#51 · Filter by author fjclark opened on Jun 17, 2025
  2

  

• Low GPU Utilization When a3fe enter the stage of ensemble equilibration

  enhancement
  Feature

  michellab/a3fe#50 · Filter by author gkxiao opened on Jun 12, 2025
  16

  

• Support Membrane Protein in a3fe via Gromacs-based System Preparation

  enhancement
  michellab/a3fe#48 · Filter by author Roy-Haolin-Du opened on Jun 4, 2025
  1

  

• Support to AMBER engine for ensemble equilibrations

  enhancement
  michellab/a3fe#46 · Filter by author silviamenin opened on Apr 30, 2025
  5

  

• Exclude a ligand directory from CalcSet calculations

  enhancement
  michellab/a3fe#28 · Filter by author avnikonenko opened on Jan 6, 2025
  3

  

• INFO:numexpr.utils:Note

  michellab/a3fe#17 · Filter by author avnikonenko opened on Dec 11, 2024
  7

• GROMACS Support

  enhancement
  michellab/a3fe#5 · Filter by author fjclark opened on Jul 24, 2024
  1

  

• Separated Topologies method

  enhancement
  michellab/a3fe#3 · Filter by author nffaruk opened on Jul 17, 2024
  5