My-codes

Contains some simple codes I have written for different purposes for use in Computational Chemistry.

Name		Name	Last commit message	Last commit date
Latest commit History 22 Commits
LICENSE.md		LICENSE.md
README.md		README.md
b2x.sh		b2x.sh
check-job.sh		check-job.sh
data-orca.sh		data-orca.sh
driver.sh		driver.sh
fetch-coord.sh		fetch-coord.sh
gen_InfraRed_spectra_TURBOMOLE		gen_InfraRed_spectra_TURBOMOLE
generate_optimization_traj_adf		generate_optimization_traj_adf
get-charge-spin-orca.sh		get-charge-spin-orca.sh
material_studio_lammps_input.sh		material_studio_lammps_input.sh
metal_d_orbital_finder.py		metal_d_orbital_finder.py
monitor_molecular_orbitals_VMD.sh		monitor_molecular_orbitals_VMD.sh
split_lammps_dump_file.sh		split_lammps_dump_file.sh
user-selection-orca-charge-spin		user-selection-orca-charge-spin
vs-perceptron-1.ipynb		vs-perceptron-1.ipynb

Provide feedback