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BashScript
BashScript
 
 
Others
Others
 
 
__pycache__
__pycache__
 
 
9Pot_energy-anyGroup_gro_trj.c
9Pot_energy-anyGroup_gro_trj.c
 
 
Build_TAA.ipynb
Build_TAA.ipynb
 
 
README.md
README.md
 
 
add_charge_OLC.py
add_charge_OLC.py
 
 
add_charge_OLC_double.py
add_charge_OLC_double.py
 
 
add_charge_quinone.py
add_charge_quinone.py
 
 
assign_itp_mxn_o.py
assign_itp_mxn_o.py
 
 
assign_itp_mxn_o.sh
assign_itp_mxn_o.sh
 
 
assign_itp_mxn_oh.py
assign_itp_mxn_oh.py
 
 
assign_itp_mxn_oh.sh
assign_itp_mxn_oh.sh
 
 
cal2d.py
cal2d.py
 
 
calc2d_flat.py
calc2d_flat.py
 
 
calc_angle_planar.py
calc_angle_planar.py
 
 
calc_atom_2d.py
calc_atom_2d.py
 
 
calc_atom_z.py
calc_atom_z.py
 
 
calc_autoco.py
calc_autoco.py
 
 
calc_com_OLC.py
calc_com_OLC.py
 
 
calc_common.py
calc_common.py
 
 
calc_common.pyc
calc_common.pyc
 
 
calc_coord_num.py
calc_coord_num.py
 
 
calc_cosangle_planar.py
calc_cosangle_planar.py
 
 
calc_cylindrical_radial.py
calc_cylindrical_radial.py
 
 
calc_density_cylinder.py
calc_density_cylinder.py
 
 
calc_density_planar.py
calc_density_planar.py
 
 
calc_density_planar_iter.py
calc_density_planar_iter.py
 
 
calc_density_radial.py
calc_density_radial.py
 
 
calc_density_radial_double.py
calc_density_radial_double.py
 
 
calc_diff.py
calc_diff.py
 
 
calc_diff_nvcf.py
calc_diff_nvcf.py
 
 
calc_diff_sel.py
calc_diff_sel.py
 
 
calc_diff_vcf.py
calc_diff_vcf.py
 
 
calc_disp.py
calc_disp.py
 
 
calc_dist.py
calc_dist.py
 
 
calc_e_slit.py
calc_e_slit.py
 
 
calc_eia.py
calc_eia.py
 
 
calc_eia_accu.py
calc_eia_accu.py
 
 
calc_einslit.py
calc_einslit.py
 
 
calc_elec_func.py
calc_elec_func.py
 
 
calc_energy_nb_planar.py
calc_energy_nb_planar.py
 
 
calc_energy_nb_slit.py
calc_energy_nb_slit.py
 
 
calc_es_grid.py
calc_es_grid.py
 
 
calc_es_grid_animated.py
calc_es_grid_animated.py
 
 
calc_es_slit.py
calc_es_slit.py
 
 
calc_flux_planar.py
calc_flux_planar.py
 
 
calc_hbond.py
calc_hbond.py
 
 
calc_hbond_acn.py
calc_hbond_acn.py
 
 
calc_hbond_energy.py
calc_hbond_energy.py
 
 
calc_hbond_energy_acn.py
calc_hbond_energy_acn.py
 
 
calc_hbond_energy_ho.py
calc_hbond_energy_ho.py
 
 
calc_hbond_energy_hydroxyl.py
calc_hbond_energy_hydroxyl.py
 
 
calc_hbond_energy_hydroxyl_acn.py
calc_hbond_energy_hydroxyl_acn.py
 
 
calc_hbond_hydroxyl_hf.py
calc_hbond_hydroxyl_hf.py
 
 
calc_hbond_hydroxyl_hn.py
calc_hbond_hydroxyl_hn.py
 
 
calc_hbond_hydroxyl_ho.py
calc_hbond_hydroxyl_ho.py
 
 
calc_hbond_iter.py
calc_hbond_iter.py
 
 
calc_integral_nd.py
calc_integral_nd.py
 
 
calc_msd.py
calc_msd.py
 
 
calc_msd_2d.py
calc_msd_2d.py
 
 
calc_msd_allatom.py
calc_msd_allatom.py
 
 
calc_msd_angular.py
calc_msd_angular.py
 
 
calc_msd_hp1.py
calc_msd_hp1.py
 
 
calc_msd_ind.py
calc_msd_ind.py
 
 
calc_msd_part.py
calc_msd_part.py
 
 
calc_msd_partatom.py
calc_msd_partatom.py
 
 
calc_msd_select.py
calc_msd_select.py
 
 
calc_msd_slit.py
calc_msd_slit.py
 
 
calc_msd_slit_allatom.py
calc_msd_slit_allatom.py
 
 
calc_msd_slit_partatom.py
calc_msd_slit_partatom.py
 
 
calc_ninslit.py
calc_ninslit.py
 
 
calc_pangle.py
calc_pangle.py
 
 
calc_pattern.py
calc_pattern.py
 
 
calc_pos_avg.py
calc_pos_avg.py
 
 
calc_potential.py
calc_potential.py
 
 
calc_potential_2.py
calc_potential_2.py
 
 
calc_potential_3.py
calc_potential_3.py
 
 
calc_potential_4.py
calc_potential_4.py
 
 
calc_potential_mesh.py
calc_potential_mesh.py
 
 
calc_potential_planar.py
calc_potential_planar.py
 
 
calc_potential_quinone.py
calc_potential_quinone.py
 
 
calc_potential_quinone_2.py
calc_potential_quinone_2.py
 
 
calc_potential_quinone_flex.py
calc_potential_quinone_flex.py
 
 
calc_potential_radial.py
calc_potential_radial.py
 
 
calc_potential_slit.py
calc_potential_slit.py
 
 
calc_potential_split.py
calc_potential_split.py
 
 
calc_rdf.py
calc_rdf.py
 
 
calc_rdf_2d.py
calc_rdf_2d.py
 
 
calc_rdf_slit.py
calc_rdf_slit.py
 
 
calc_speed_atom.py
calc_speed_atom.py
 
 
calc_speed_planar.py
calc_speed_planar.py
 
 
calc_thickness.py
calc_thickness.py
 
 
calc_thickness_mixture.py
calc_thickness_mixture.py
 
 
calc_timeco_planar.py
calc_timeco_planar.py
 
 
calc_velco.py
calc_velco.py
 
 
calc_velco_atom.py
calc_velco_atom.py
 
 
calc_velco_cg.py
calc_velco_cg.py
 
 
calc_velco_slt.py
calc_velco_slt.py
 
 
calcangle_affected.py
calcangle_affected.py
 
 

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MD_scripts

This is a repository that stores some useful codes in building MD simulations and post-processing

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This is a repository that stores some useful codes in building MD simulations and post-processing

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