MDsimulation-UHMPE

simulation UHMW PE after argon processing

MOV available on disk https://disk.yandex.ru/i/JDwWZDZnsY1ssg

Setup

To start simulation you need to have installed Lammps

For more information about lammps see here

For better understanding and convenience you can use Atomify, but you should take into account that Atomify uses LAMMPS version 2017

Run Lammps simulation

To run Lammps simulation:

1. clone repo

git clone https://github.com/Warpv/MDsimulation-UHMPE.git

2. go to repo folder

cd PATH_TO_REPO/MDsimulation-UHMPE

3. run lammps script

lmp_serial -in in.file

For more information about running LAMMPS see here

Atomify

If you chose to use Atomify, then simply open main in.file is in.main_4step_cycle in Atomify to run the simulation and change YOUR_PATH_TO/MDsimulation-UHMPE in in.main_4step_cycle

Save Simulation

main in.file is in.main_4step_cycle

By deafault all data saves in "restart" and "filnal_save" folders

At the end

Start struct is looking lake theat:

GPU is recommended to reduce the time cost

You'll end up with something like this: