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unused
unused
 
 
.gitignore
.gitignore
 
 
ParallelMDAnalysis.py
ParallelMDAnalysis.py
 
 
README.md
README.md
 
 
add_ions.py
add_ions.py
 
 
atomtable.dat
atomtable.dat
 
 
atomtype_pdf.py
atomtype_pdf.py
 
 
clean_COLVAR.ipynb
clean_COLVAR.ipynb
 
 
convert_to_gromacs.py
convert_to_gromacs.py
 
 
diffusion_coefficient.py
diffusion_coefficient.py
 
 
equilibration.py
equilibration.py
 
 
exafs_analysis.py
exafs_analysis.py
 
 
gromacs_topology.py
gromacs_topology.py
 
 
hydration_analysis.ipynb
hydration_analysis.ipynb
 
 
hydration_shells.ovito
hydration_shells.ovito
 
 
introduce_bias.py
introduce_bias.py
 
 
ion_coordination.py
ion_coordination.py
 
 
ion_dynamics.py
ion_dynamics.py
 
 
linear_algebra.py
linear_algebra.py
 
 
make_gif.py
make_gif.py
 
 
minimization.py
minimization.py
 
 
monomer_classes.py
monomer_classes.py
 
 
monomer_classes_Cl.py
monomer_classes_Cl.py
 
 
optimize_switching_function.py
optimize_switching_function.py
 
 
parameterize.py
parameterize.py
 
 
pdfgetx3_utils.py
pdfgetx3_utils.py
 
 
plot_energies.py
plot_energies.py
 
 
plot_xvg.py
plot_xvg.py
 
 
polym_analysis.py
polym_analysis.py
 
 
production.py
production.py
 
 
reassign_charges.py
reassign_charges.py
 
 
run_area_FES.py
run_area_FES.py
 
 
run_chlorination_analysis.py
run_chlorination_analysis.py
 
 
run_dehydration_FES.py
run_dehydration_FES.py
 
 
run_discrete_CN.py
run_discrete_CN.py
 
 
run_equilibrium_hydration.py
run_equilibrium_hydration.py
 
 
run_ion_pairs.py
run_ion_pairs.py
 
 
run_shell_structure.py
run_shell_structure.py
 
 
scattering_factors.py
scattering_factors.py
 
 
solvate_ions.py
solvate_ions.py
 
 
solvation_shells_utils.py
solvation_shells_utils.py
 
 
trajectory_path.tcl
trajectory_path.tcl
 
 
try_again.py
try_again.py
 
 
weighted_pdf.py
weighted_pdf.py
 
 
write_centered_traj.py
write_centered_traj.py
 
 
write_restart.in
write_restart.in
 
 

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my_scripts

Useful scripts for all my research. If you want to use any of these, you can clone the repository and add it to your PYTHONPATH. For instance,

export PYTHONPATH=$PYTHONPATH:/path/to/my_scripts/

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