OpenMM Temperature Replica Exchange

PaperCodeProduction Ready

Perform temperature replica exchange molecular dynamics for enhanced conformational sampling

Job Name

EXAMPLES

System Type *PDB FileLigand FileLigand ChargeForce FieldBox SizeIon ConcentrationPressureRemove Waters

Number of Replicas *Minimum Temperature *Maximum Temperature *Temperature Distribution *Custom Temperatures

Minimization Steps *Equilibration Time (ns) *Production Time (ns) *TimestepFrictionBarostat FrequencyForce Constant

Exchange Frequency *Trajectory Output Frequency *Energy Output Frequency *Checkpoint Frequency *Mixing Statistics Frequency *Save All Replicas *2D RMSD Step Size

Tamarind API type: openmm-temperature-replica.