@@ -86,7 +86,7 @@ network_setup
8686 ├── rbfe_lig_ejm_31_complex_lig_ejm_50_complex.json
8787 ├── rbfe_lig_ejm_31_solvent_lig_ejm_42_solvent.json
8888 ├── rbfe_lig_ejm_31_solvent_lig_ejm_46_solvent.json
89- [continues]
89+ ...
9090```
9191
9292The ` ligand_network.graphml ` file describes the atom mappings between the
@@ -284,29 +284,42 @@ openfe
284284
285285` ` ` text
286286results
287- ├── rbfe_lig_ejm_31_complex_lig_ejm_42_complex
288- │ ├── shared_RelativeHybridTopologyProtocolUnit-3ea82011-75f0-4bb6-b415-e7d05bd012f6
289- │ │ ├── checkpoint.nc
290- │ │ └── simulation.nc
291- │ ├── shared_RelativeHybridTopologyProtocolUnit-5262feb6-cb50-4bb2-90a2-359810c2bb9c
292- │ │ ├── checkpoint.nc
293- │ │ └── simulation.nc
294- │ └── shared_RelativeHybridTopologyProtocolUnit-7a6def34-2967-4452-8d47-483bc7219c06
295- │ ├── checkpoint.nc
296- │ └── simulation.nc
297- ├── rbfe_lig_ejm_31_complex_lig_ejm_42_complex.json
298- ├── rbfe_lig_ejm_31_complex_lig_ejm_46_complex
299- │ ├── shared_RelativeHybridTopologyProtocolUnit-ad113e55-5636-474e-9be3-ee77fe887e77
300- │ │ ├── checkpoint.nc
301- │ │ └── simulation.nc
302- │ ├── shared_RelativeHybridTopologyProtocolUnit-ca74ad3c-2ac8-4961-be7c-fa802a1ec76b
303- │ │ ├── checkpoint.nc
304- │ │ └── simulation.nc
305- │ └── shared_RelativeHybridTopologyProtocolUnit-f848e671-fdd3-4b8d-8bd2-6eb5140e3ed3
306- │ ├── checkpoint.nc
307- │ └── simulation.nc
308- ├── rbfe_lig_ejm_31_complex_lig_ejm_46_complex.json
309- [continues]
287+ ├── replicate_0
288+ │ ├── rbfe_lig_ejm_31_complex_lig_ejm_42_complex
289+ │ │ ├── shared_RelativeHybridTopologyProtocolUnit-79c279f04ec84218b7935bc0447539a9_attempt_0
290+ │ │ │ ├── checkpoint.nc
291+ │ │ │ ├── db.json
292+ │ │ │ ├── simulation_real_time_analysis.yaml
293+ │ │ │ └── simulation.nc
294+ │ │ ├── shared_RelativeHybridTopologyProtocolUnit-a3cef34132aa4e9cbb824fcbcd043b0e_attempt_0
295+ │ │ │ ├── checkpoint.nc
296+ │ │ │ ├── db.json
297+ │ │ │ ├── simulation_real_time_analysis.yaml
298+ │ │ │ └── simulation.nc
299+ │ │ └── shared_RelativeHybridTopologyProtocolUnit-abb2b104151c45fc8b0993fa0a7ee0af_attempt_0
300+ │ │ ├── checkpoint.nc
301+ │ │ ├── db.json
302+ │ │ ├── simulation_real_time_analysis.yaml
303+ │ │ └── simulation.nc
304+ │ ├── rbfe_lig_ejm_31_complex_lig_ejm_42_complex.json
305+ │ ├── rbfe_lig_ejm_31_complex_lig_ejm_46_complex
306+ │ │ ├── shared_RelativeHybridTopologyProtocolUnit-361500fe831c431aa830efd207db0955_attempt_0
307+ │ │ │ ├── checkpoint.nc
308+ │ │ │ ├── db.json
309+ │ │ │ ├── simulation_real_time_analysis.yaml
310+ │ │ │ └── simulation.nc
311+ │ │ ├── shared_RelativeHybridTopologyProtocolUnit-5a6176cfbf074f92bc76caac91b1c1bf_attempt_0
312+ │ │ │ ├── checkpoint.nc
313+ │ │ │ ├── db.json
314+ │ │ │ ├── simulation_real_time_analysis.yaml
315+ │ │ │ └── simulation.nc
316+ │ │ └── shared_RelativeHybridTopologyProtocolUnit-e16de73f07964e9096f34611e0c874ca_attempt_0
317+ │ │ ├── checkpoint.nc
318+ │ │ ├── db.json
319+ │ │ ├── simulation_real_time_analysis.yaml
320+ │ │ └── simulation.nc
321+ │ ├── rbfe_lig_ejm_31_complex_lig_ejm_46_complex.json
322+ ...
310323` ` `
311324
312325The JSON results file contains not only the calculated $\Delta G$, and
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