Important information: Due to the discontinuation of ChemAxon support for academic websites, SwissParam has been modified to no longer rely on their software.
We sincerely apologize for any inconvenience this transition may cause and thank our users for their understanding.
Don't know where to start? Try with an example Diclofenac, Propranolol or Nilotinib.
1 - Submit the query molecule
Upload a Mol2 file (only 1 molecule, with all hydrogens and 3D coordinates)
If the H atoms are not present, the parameterisation will possibly choose a default protonation state and rename the atoms.
  

No SMILES available? Draw a molecule using the sketcher
2 - Select approach
MMFF-based
Data are derived from the Merck Molecular Force Field (MMFF). Dihedral angle terms as taken as is, while only the harmonic part of the bond, angle and improper terms are retained. Charges are taken from MMFF. Van der Waals parameters are taken from the closest atom type in CHARMM36.
MATCH
Multipurpose atom-typer for CHARMM (MATCH) approach, the data are derived from CHARMM General Force Field. Atom-types are assigned by a general chemical pattern-matching engine. Charges and force field parameters are assigned compared to a list of chemical fragments.
MMFF-based + MATCH

3 - Launch parameterization
  Reset form

(Provide a query molecule before submitting)


Useful links:
  • How to obtain a correct Mol2 file for use with SwissParam
  • How to use SwissParam files for molecular dynamics simulations with GROMACS