/morld_deploy

deploy morld, https://github.com/wsjeon92/morld.

Primary LanguageShellGNU General Public License v3.0GPL-3.0

morld set-up scripts

morld is a add-on for moldnq, its actully just one script which imply moldqn

usage

  1. use mgltools to get pdb and pdbqt for calc.

  2. install morld in your env. or build a docker

  3. write config.txt and hparams.json which can use moldqn's settings jsons

  4. transfer your init liand to smi

    obabel -ixxx ligand.xxx -osmi

  5. run script

    python optimize_BE.py --model_dir=${OUTPUT_DIR} --start_molecule=${INIT_MOL} --hparams=hp.json

    or

    docker run --rm -v $PWD:/opt/workdir morld:cpu  python optimize_BE.py --model_dir=${OUTPUT_DIR} --start_molecule=${INIT_MOL} --hparams=hp.json