Rapid and Automated Parametrization

Comprehensive Topology Generation and Parameter Assignment for Organic Molecules. The CHARMM General Force Field (CGenFF) program enables use of a wide range of diverse drug-like molecules in computer-aided drug design efforts.

Automated Topology Generation and Parameter Assignment for Organic Molecules

The comprehensive parameter files contain the information on atom connectivities, atom charges, atom types, bond angles, dihedral angles, bond force constants, and the empirical force field parameters required for a range of molecular modeling methods, molecular dynamics simulation packages, and related technologies.

COMPATABLE

Parameter output format is compatible with CHARMM force field and a range of modeling and simulation packages.

WIDE COVERAGE

CGenFF can be used for >90% of drug-like molecules

EASY TO USE

Input molecular structure in MOL2 format, CGenFF does the rest!

SCALABLE

Iteratively & rapidly process large number of organic compounds.

FAST

Parameter generation time: <0.01s per compound on a single core node.

COMPATABLE

Parameter output format is compatible with CHARMM force field and a range of modeling and simulation packages.

WIDE COVERAGE

CGenFF can be used for >90% of drug-like molecules

EASY TO USE

Input molecular structure in MOL2 format, CGenFF does the rest!

COMPATABLE

Parameter output format is compatible with CHARMM force field and a range of modeling and simulation packages.

WIDE COVERAGE

CGenFF can be used for >90% of drug-like molecules

EASY TO USE

Input molecular structure in MOL2 format, CGenFF does the rest!

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