Scripts to run Schrödinger jobs.
Linux shell scripts (Vsgo GVSrun plmd DSMDrun XDock) to run Virual Screening, Molecular Dynamics Simulation in Schrodinger.
Using -h option to show help information for this scripts, such as GVSrun -h.
GVSrun or Vsgo: Virual Screening;
plmd or DSMDrun: Molecular Dynamics Simulation;
XDock: Reverse Docking, Global Docking and Batch Grid Genenation.
GVSrun and plmd is higher recommoned than Vsgo and DSMDrun.
中文文档可以访问：
These environmental variables are necessary:
1:SCHRODINGER (installation path of Schrodinger) is necessary for GVSrun, Vsgo and XDock;
2:compound_library (compound library for your compound databases) is necessary for GVSrun;
3:Desmond (installation path of Schrodinger or Academic Desmond) is necessary for plmd and DSMDrun;
4:rosetta_app or rosetta_db (installation path of rosetta) is optional for XDock;
You can add those Environment Variables to your ~/.bashrc!
For example, export Desmond=/public/home/wanglin3/software/DS21
It is recommended that citing the script by a link (such as: GVSrun(https://github.com/Wang-Lin-boop/Schrodinger-Script)) or refer to this page Ways to cite a GitHub Repo to promote reproducibility of your work.
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