PlopRotTemp

Extract forcefield parameters of a small molecule using OPLS2005


License
MIT
Install
pip install PlopRotTemp==1.0.1

Documentation

PlopRotTemp

Get started:

To run PlopRotTemp you must use the next command on linux shell:

  1. pip install ploprottemp or conda install -c nostrumbiodiscovery ploprottemp
  2. $ /path/to/academic/schrodinger -m PlopRotTemp.main /path/to/mae/ligand

Test

  • cd Examples
  • e.g /opt/schrodinger2017-4/utilities/python /path/to/PlopRotTemp/main.py AS4_INIT.mae