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Extract forcefield parameters of a small molecule using OPLS2005

Project description

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

Project details


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Files for PlopRotTemp, version 1.0.1
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