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1 to 4 of 4 Results
min.mdp
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Unknown - 528 B - MD5: d5fbcc179929eafc035feb8604f5c621
Gromacs simulation file for the minimization
npt.mdp
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Unknown - 1.5 KB - MD5: 107a8b20d01f79cdc2f03a27406a31e8
Gromacs simulation file for the npt simulation step
nvt.mdp
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Unknown - 1.4 KB - MD5: c3c71c3f1fe451427662e3e9bb9106a5
Gromacs simulation file for the nvt simulation step
run.mdp
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Unknown - 1.5 KB - MD5: b32b06198de7f765e8b3eadd5d1c2957
Gromacs simulation file for the generation step
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