lennard-jones-sims

Noble gas GROMACS simulation automation using Bash scripts

Disclaimer

Project in collaboration with the Reyes Biophysics Lab for an upcomming journal paper.

Name		Name	Last commit message	Last commit date
Latest commit History 56,438 Commits
.github/workflows		.github/workflows
1-ne		1-ne
2-ar		2-ar
3-kr		3-kr
4-xe		4-xe
logs		logs
notebooks		notebooks
results		results
scripts		scripts
test		test
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
alliters.txt		alliters.txt
beo.sh		beo.sh
cd.sh		cd.sh
dev.sh		dev.sh
download.txt		download.txt
errores.csv		errores.csv
iters-beo.txt		iters-beo.txt
iters-cd.txt		iters-cd.txt
iters-dev.txt		iters-dev.txt
iters-md.txt		iters-md.txt
iters.txt		iters.txt
jobs.txt		jobs.txt
md.sh		md.sh
pending-jobs.sh		pending-jobs.sh
qc.sh		qc.sh
read_csv.sh		read_csv.sh
reruns.sh		reruns.sh
u1.sh		u1.sh