LigParGen
Computing Applications (HPC) Apache-2.0 (Free)
About
Program for generating OPLS-AA/1.14*CM1A force field parameters for organic ligands. It creates topology files compatible with major MD engines like GROMACS, CHARMM, OpenMM, and NAMD.
Key Features
- Force field: OPLS-AA, 1.14*CM1A charges
- Output: GROMACS, CHARMM, OpenMM, NAMD
- Input: SMILES, PDB, MOL2
- Charges: CM1A-LBCC, 1.14*CM1A
Citation
Dodda, L.S. et al. LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Res. 45, W331-W336 (2017). DOI:10.1093/nar/gkx312
Frequently Asked Questions
What is LigParGen?
LigParGen is a computing applications (hpc) application available in the Paramus App Store. Program for generating OPLS-AA/1.14*CM1A force field parameters for organic ligands. It creates topology files compatible with major MD engines like GROMACS, CHARMM, OpenMM, and NAMD.
Is LigParGen free to use?
Yes. LigParGen is distributed under the Apache-2.0 (Free) license and is available at no cost through the Paramus App Store.
How do I install LigParGen?
LigParGen is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select LigParGen for one-click deployment.
What are the key features of LigParGen?
Key features of LigParGen include: Force field: OPLS-AA, 1.14*CM1A charges; Output: GROMACS, CHARMM, OpenMM, NAMD; Input: SMILES, PDB, MOL2; Charges: CM1A-LBCC, 1.14*CM1A.
What type of application is LigParGen?
LigParGen belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does LigParGen run on?
LigParGen runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can LigParGen be automated or integrated with AI workflows?
Yes. LigParGen is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite LigParGen in publications?
The recommended citation for LigParGen is: Dodda, L.S. et al. LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Res. 45, W331-W336 (2017). DOI:10.1093/nar/gkx312