Moloc Force Fields

"MAB" all atom force field

Accepts united-atom or explicit hydrogen structures

Automatic recognition of molecular topology from heavy atom H-counts

Automatic parameter assignment

Handling of conjugated systems

Intramolecular interaction terms extensively tested against small molecule X-ray data

Strictly finite range interaction terms

No atomic charge values needed

Geometric H-bond terms for polar non-bonding interactions

H-bond strength-value assignments based on hydration data

H-bond pattern evaluation

Wide variety of constraining terms

All energy terms separately weighable

Langevin type dynamics

Reduced C-alpha Force Field for Peptides and Proteins

C-alpha positions and phi-psi values as variables

Bonded interaction terms to maintain correct peptide geometry

Geometrical H-bond terms for peptide-peptide interactions

Known secondary structures as energy minima

Strictly finite range interaction terms

Wide variety of constraining terms

Langevin type dynamics

In addition:

• MAB parametrization can be transferred to files readable by GROMOS or X-PLOR.
• Explicit hydrogens can be attached in positions according to a MAB-calculated H-bond pattern.