OpenMM Metadynamics

PaperCodeProduction Ready

Efficiently explore free energy landscapes for conformational changes, protein-ligand binding, and other biophysical processes using well-tempered metadynamics.

Job Name

EXAMPLES

System Type *PDB FileLigand FileLigand ChargeForce FieldBox SizeIon ConcentrationTemperaturePressureTimestepRemove Waters

Minimization Steps *Equilibration Time (ns) *Production Time (ns) *Metadynamics Type *

Collective Variable 1 *CV1 Atoms *CV1 Reference FileCV1 Sigma *CV1 MinCV1 Max

Enable CV2 *Collective Variable 2CV2 AtomsCV2 SigmaCV2 MinCV2 Max

Gaussian Height *Gaussian Pace *Bias FactorPLUMED Output Frequency *Trajectory Frequency *Walls CV1Walls CV2Wall KappaRestart MetadynamicsPrevious HILLS FileGrid Bins