/cvgs

Primary LanguagePython

Collective variable Guided Sampling

Install

This code uses the following libraries

  • bgflow
  • bgmol

How to use

Go to the scripts folder, execute any bash file!

For example, the test.sh looks like the following

cd ../
current_date=$(TZ="Asia/Seoul" date +%Y-%m-%d)

python main.py \
  --config config/basic.yaml \
  --date "$current_date" \
  --device cuda:2

main.py has the following arguments

  • config: path to config file
  • date: current date (optional)
  • device: GPU to use (optional)

Unfortuantely, this code does not support multiple GPUs.