useful_computational_chem

These are useful computational chemistry scripts, input files, etc.

Name		Name	Last commit message	Last commit date
Latest commit History 93 Commits
cp2k		cp2k
jobs		jobs
lammps		lammps
mcmd/crystalbuild_trajectory		mcmd/crystalbuild_trajectory
mpmc		mpmc
nwchem		nwchem
orca		orca
qchem		qchem
rc_files		rc_files
submission_scripts		submission_scripts
vmd		vmd
xyz_database		xyz_database
.gitignore		.gitignore
README.md		README.md
add.sh		add.sh
avg.sh		avg.sh
avg_multiple_files.txt		avg_multiple_files.txt
calc_r.py		calc_r.py
car2mpmc		car2mpmc
center_it.sh		center_it.sh
compare.sh		compare.sh
compress_image.sh		compress_image.sh
convert_FLV.txt		convert_FLV.txt
convert_avi_shrink_video.txt		convert_avi_shrink_video.txt
element_to_cif_xyz.sh		element_to_cif_xyz.sh
eps_sig_2nd.py		eps_sig_2nd.py
esp_to_cube.py		esp_to_cube.py
get_max.sh		get_max.sh
get_min.sh		get_min.sh
gifsicle.txt		gifsicle.txt
gitrevert.txt		gitrevert.txt
gitrewritehistory.sh		gitrewritehistory.sh
grace_commands.txt		grace_commands.txt
graph.dat		graph.dat
graph_3d.py		graph_3d.py
graphics.txt		graphics.txt
linreg.py		linreg.py
loop_sed.txt		loop_sed.txt
makegif.txt		makegif.txt
makenum.sh		makenum.sh
pdb_to_xyz.sh		pdb_to_xyz.sh
rsync.txt		rsync.txt
sed.txt		sed.txt
shrink_pdf.txt		shrink_pdf.txt
spinwheels.py		spinwheels.py
stl_to_xyz.cpp		stl_to_xyz.cpp
sum.sh		sum.sh
text_sandwich.txt		text_sandwich.txt
vscode_debug_config.json		vscode_debug_config.json
vscode_keybinds.json		vscode_keybinds.json
whocaniyellat.sh		whocaniyellat.sh
window_size_python.py		window_size_python.py
x11.py		x11.py
xyz_to_pdb.sh		xyz_to_pdb.sh
xyzsplit.sh		xyzsplit.sh

khavernathy/useful_computational_chem