GROMACS version:
GROMACS modification: Yes/No
Here post your question
Hi,
I was wondering which topology generation tool is more suitable for various small organic solvent molecules (which dissolves a solute). From my understanding, TPPMKTOP matchs the atoms to the atomtypes in opls forcefield files while LigParGen recalculates the partial charges and defines new atom types. Is LigParGen only suitable for organic molecule as a ligand? And should I use original parameters in the OPLS forcefield files for simulating a solute in organic solvent?
Thanks!