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Allow user to specify extra lines for start of slurm script
enhancementNew feature or requestNew feature or requestStatus: Open.#75 In michellab/a3fe;- Status: Open.#74 In michellab/a3fe;
Switch to pymbar 4
enhancementNew feature or requestNew feature or requestStatus: Open.#66 In michellab/a3fe;- Status: Open.#59 In michellab/a3fe;
- Status: Open.#58 In michellab/a3fe;
- Status: Open.#53 In michellab/a3fe;
- Status: Open.
Ligand gets parameterised twice
enhancementNew feature or requestNew feature or requestStatus: Open.Low GPU Utilization When a3fe enter the stage of ensemble equilibration
enhancementNew feature or requestNew feature or requestStatus: Open.Support Membrane Protein in a3fe via Gromacs-based System Preparation
enhancementNew feature or requestNew feature or requestStatus: Open.#48 In michellab/a3fe;Support to AMBER engine for ensemble equilibrations
enhancementNew feature or requestNew feature or requestStatus: Open.#46 In michellab/a3fe;Exclude a ligand directory from CalcSet calculations
enhancementNew feature or requestNew feature or requestStatus: Open.#28 In michellab/a3fe;