This repository contains the input and log files used for the final project of the course Molecular modeling and simulations. The studied system is liquid n-butane at 1 atm, and 160, 200, 250, and 272 K. Files for simulations include an input for NPT and NVT simulations in lammps, AIMD simulations with CP2K, and input scripts for DeepMD-kit.
-
Notifications
You must be signed in to change notification settings - Fork 0
omendibleba/nbutane_DPMD_project
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
About
No description, website, or topics provided.
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published