GROMOS(force field)-compatible Parameters for large Organic Drug-like Molecules, Natural Products, Macromolecules and Polymers
Bond Charge Increment (BCI) Model for partial atomic charges
Green Computing ~few seconds of processing
Input - a QM or MM optimized 3D coordinates of the desired protomer/tautomer with all Hydrogen atoms in pdb, mol, sdf, mol2 or pdbqt format
Molecules containing - C, N, O, S, P, F, Cl, Br, I - elements and upto 500 atoms are supported
Output - Gromos (LIG.mtb, 54a7_LIG.ifp), Gromacs (LIG.itp) and Coordinates (LIG.pdb)
BCI charges (MOL.mol2) for GROMOS, OPLS, GAFF, CGenFF, OpenFF, LAMMPS, CNS, XPLOR-NIH, PHENIX topologies of Heteromolecules
Citation: Malde AK. GroLigFF 2.0: GROMOS force field compatible parameters for Heteromolecules. ChemRxiv 2026. doi:10.26434/chemrxiv-2026-400k5
Disclaimer: No liability accepted for how the parameters may be used. Additional validation may be needed. No uploaded data is stored for more than few seconds while being processed.
© 2023-2026 Alpesh K MALDE