Automated GROMOS(force field)-compatible Topology and Parameters for Organic Drug-like Molecules and Natural Products
Molecular Dynamics simulations and Alchemical Free Energy calculations using GROMOS, GROMACS and AMBER (via gromos2amber) programs
Cost = $10 per atom, provided as in-kind contribution, processing time is few seconds
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), matching coordinates (LIG.pdb, LIG.mol2) files in united-atoms
Disclaimer: No liability accepted for how the parameters may be used. No uploaded data is stored for more than few seconds while being processed.
© 2025 Alpesh K MALDE