Search results

Allow user to specify extra lines for start of slurm script

enhancementNew feature or requestNew feature or request

Status: Open.

#75 In michellab/a3fe;

· fjclark opened on Oct 30, 2025

Question about using gromacs files as input

Status: Open.

#74 In michellab/a3fe;

· obasekigit opened on Oct 21, 2025

Switch to pymbar 4

enhancementNew feature or requestNew feature or request

Status: Open.

#66 In michellab/a3fe;

· fjclark opened on Sep 9, 2025

Sampling issue for my system

Status: Open.

#59 In michellab/a3fe;

· Jay-0520 opened on Aug 20, 2025

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

Status: Open.

#58 In michellab/a3fe;

· silviamenin opened on Aug 7, 2025

OpenMM with CUDA support using GPU

Status: Open.

#53 In michellab/a3fe;

· yasirkhanqu opened on Jun 18, 2025

Decouple A3FE from Exscienta's sandpit

Status: Open.

Feature

#52 In michellab/a3fe;

· jmichel80 opened on Jun 17, 2025

Ligand gets parameterised twice

enhancementNew feature or requestNew feature or request

Status: Open.

Task

#51 In michellab/a3fe;

· fjclark opened on Jun 17, 2025

Low GPU Utilization When a3fe enter the stage of ensemble equilibration

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#50 In michellab/a3fe;

· gkxiao opened on Jun 12, 2025

Support Membrane Protein in a3fe via Gromacs-based System Preparation

enhancementNew feature or requestNew feature or request

Status: Open.

#48 In michellab/a3fe;

· Roy-Haolin-Du opened on Jun 4, 2025

Support to AMBER engine for ensemble equilibrations

enhancementNew feature or requestNew feature or request

Status: Open.

#46 In michellab/a3fe;

· silviamenin opened on Apr 30, 2025

Exclude a ligand directory from CalcSet calculations

enhancementNew feature or requestNew feature or request

Status: Open.

#28 In michellab/a3fe;

· avnikonenko opened on Jan 6, 2025