OPLS-AA parameters for organic molecules, on your own computer. Draw a molecule or give a SMILES or a file, and get the files for OpenMM, GROMACS, AMBER, CHARMM/NAMD and seven more programs, with the same energies in each.
Everything runs on your computer. Nothing is sent anywhere unless you use Help.
Double-click LigParGen-3.0.0-arm64.dmg in your Downloads and drag LigParGen to Applications.
Open LigParGen from Applications. The first time, if macOS says it cannot check the developer: System Settings → Privacy & Security → Open Anyway.
Draw it, paste a SMILES or drop a MOL, MOL2 or PDB file. The guide has every step.
Double-click LigParGen Setup 3.0.0.exe. It installs for you only; no administrator rights needed. If SmartScreen says it protected your PC: More info → Run anyway.
Open LigParGen from the Start menu.
Draw it, paste a SMILES or drop a MOL, MOL2 or PDB file. The guide has every step.
chmod +x LigParGen-3.0.0.AppImage./LigParGen-3.0.0.AppImageIf it says FUSE is missing (some distributions): sudo apt install libfuse2 on Ubuntu, then start it again.
Draw it, paste a SMILES or drop a MOL, MOL2 or PDB file. The guide has every step.
Apple Silicon (M1 and later). Open the .dmg and drag LigParGen to Applications. The first time, if macOS says it cannot check the developer: System Settings → Privacy & Security → Open Anyway.
Windows 10 or 11, 64-bit. Run the installer; it installs for you only, no administrator rights needed. If SmartScreen says it protected your PC: More info → Run anyway.
x86-64. chmod +x LigParGen-3.0.0.AppImage, then run it. Some distributions need FUSE 2 (Ubuntu: sudo apt install libfuse2).
Nothing else to install: BOSS (as a program only), Python and RDKit are inside. The full steps, every program's files and every message are in the guide.
The same drawing editor as the website, a SMILES box, or a MOL, MOL2 or PDB file. The molecule is checked before it runs, with the same messages as the website.
OPLS-AA atom types and 1.14*CM1A-LBCC or 1.14*CM1A charges from BOSS's own charge cycle, as on the website.
Grouped by program, each with how to use it. Drag any file, or a program's files, out of the window into a folder or another program.
Dodda, L. S.; Cabeza de Vaca, I.; Tirado-Rives, J.; Jorgensen, W. L. LigParGen Web Server: An Automatic OPLS-AA Parameter Generator for Organic Ligands. Nucleic Acids Res. 2017, 45, W331–W336. doi:10.1093/nar/gkx312
Dodda, L. S.; Vilseck, J. Z.; Tirado-Rives, J.; Jorgensen, W. L. 1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations. J. Phys. Chem. B 2017, 121, 3864–3870. doi:10.1021/acs.jpcb.7b00272 (for 1.14*CM1A-LBCC charges)
Jorgensen, W. L.; Tirado-Rives, J. Molecular Modeling of Organic and Biomolecular Systems Using BOSS and MCPRO. J. Comput. Chem. 2005, 26, 1689–1700. doi:10.1002/jcc.20297