LigParGen
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.
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