MD_scripts

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

Name		Name	Last commit message	Last commit date
Latest commit History 36 Commits
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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