abmelt-benchmark / run_data /run_2 /temp /charge_cdrh1_300.xvg
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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
#
@ title "Charge Distribution"
@ xaxis label "Average coordinate (nm)"
@ yaxis label "Charge density (q/nm\S3\N)"
@TYPE xy
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend "cdr1h"
0 0
0.6348134279251099 0.3814034759998322
1.26962685585022 0
1.90444016456604 0
2.539253711700439 0
3.17406702041626 0
3.80888032913208 0
4.4436936378479 0
5.078507423400879 0
5.713320732116699 0