Name		Name	Last commit message	Last commit date
parent directory ..
CB8-G3-0		CB8-G3-0
CB8-G3-1		CB8-G3-1
CB8-G3-2		CB8-G3-2
CB8-G3-3		CB8-G3-3
CB8-G3-4		CB8-G3-4
OA-G3-0		OA-G3-0
OA-G3-1		OA-G3-1
OA-G3-2		OA-G3-2
OA-G3-3		OA-G3-3
OA-G3-4		OA-G3-4
OA-G6-0		OA-G6-0
OA-G6-1		OA-G6-1
OA-G6-2		OA-G6-2
OA-G6-3		OA-G6-3
OA-G6-4		OA-G6-4
runfiles		runfiles
README.md		README.md
SAMPL6_energyoutput_conversion_longcutoff.txt		SAMPL6_energyoutput_conversion_longcutoff.txt
SAMPL6_energyoutput_conversion_shortcutoff.txt		SAMPL6_energyoutput_conversion_shortcutoff.txt
YANK_input_script.yaml		YANK_input_script.yaml
absolute_submission_example.txt		absolute_submission_example.txt
atom_map.json		atom_map.json
conversion.md		conversion.md
relative_submission_example.txt		relative_submission_example.txt

README.md

SAMPL6 SAMPLing files

See SAMPLing_instructions.md for a detailed description of the files.

CB8-G3-X/: Parameter and coordinates input files for the CB8-G3 5 replicate calculations.
OA-G3-X/: Parameter and coordinates input files for the OA-G3 5 replicate calculations.
OA-G6-X/: Parameter and coordinates input files for the OA-G6 5 replicate calculations.
atom_map.json: Atom map OA-G3 -> OA-G6 that should be used for relative free energy calcualtions.
YANK_input_script.yaml: The input script for YANK 0.17 used to run the reference calculations.
conversion.md: Detailed description of the InterMol options used for the conversions and validation of the parameters/coordinates input files.
SAMPL6_energyoutput_conversion_shortcutoff.txt: Detailed breakdown of the energetic terms created by InterMol using the "short cutoff" set of options.
SAMPL6_energyoutput_conversion_longcutoff.txt: Detailed breakdown of the energetic terms created by InterMol using the "long cutoff" set of options.