Coulomb Energy

Direct Coulomb interaction energy using Gasteiger partial charges.

Molecular Dynamics (NVT)

Run short MD simulation at 300 K with Berendsen temperature control.

Geometry Optimization (DREIDING)

Minimize geometry using DREIDING force field parameters.

Energy Breakdown

Visual analysis of energy components from last calculation.

Run a calculation above to see energy breakdown.

MMFF94 Force Field Optimization

Full Halgren 1996 MMFF94: bond / angle / torsion / vdW / electrostatic energy terms.

Force Field Comparison

Compare DREIDING vs MMFF94 optimization on the same molecule.

Torsion Scan (MMFF94)

Rotate a dihedral angle from 0° to 360° and plot the MMFF94 energy landscape.