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| # This file was created Thu Nov 27 20:58:08 2025 | |
| # Created by: | |
| # :-) GROMACS - gmx potential, 2025.3-Homebrew (-: | |
| # | |
| # Executable: /opt/homebrew/bin/../Cellar/gromacs/2025.3_1/bin/gmx | |
| # Data prefix: /opt/homebrew/bin/../Cellar/gromacs/2025.3_1 | |
| # Working dir: /Users/praful/myfiles/repos/antibody-developability-abmelt/abmelt_infer_pipeline/run_data/run_2/temp | |
| # Command line: | |
| # gmx potential -f md_final_300.xtc -s md_300.tpr -spherical -sl 10 -o potential_cdrh1_300.xvg -oc charge_cdrh1_300.xvg -of field_cdrh1_300.xvg -n index.ndx | |
| # gmx potential is part of G R O M A C S: | |
| # | |
| # Great Red Oystrich Makes All Chemists Sane | |
| # | |
| 0 0 | |
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| 1.90444016456604 0 | |
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| 3.17406702041626 0 | |
| 3.80888032913208 0 | |
| 4.4436936378479 0 | |
| 5.078507423400879 0 | |
| 5.713320732116699 0 | |