Skip to content
/ Molecular-Dynamics-Simulations Public

Bash shell scripts that process GROMACS files for automating a series of molecular-dynamics (MD) simulations on NERSC supercomputer.

1 star 0 forks Branches Tags Activity
Star
Notifications You must be signed in to change notification settings

kevinshliu/Molecular-Dynamics-Simulations

1 Branch0 Tags

Folders and files

NameName
Last commit message
Last commit date

Latest commit

kevinshliukevinshliu
Update README.md
Nov 24, 2021
f9dbea3 · Nov 24, 2021

History

5 Commits
README.md
README.md
Nov 24, 2021
md.sh
md.sh
Nov 24, 2021
nvt-md.sh
nvt-md.sh
Nov 24, 2021
run.sh
run.sh
Nov 24, 2021

Repository files navigation

Molecular Dynamics Simulations

Usage

Issuing . run.sh command in the working directory should automate the process of MD simulations from NVT and NPT equilibration to MD production.

About

Bash shell scripts that process GROMACS files for automating a series of molecular-dynamics (MD) simulations on NERSC supercomputer.

Topics

gromacs nersc molecular-dynamics-simulations

Resources

Readme
Activity

Stars

1 star

Watchers

1 watching

Forks

0 forks
Report repository

Releases

No releases published

Packages

No packages published

Languages