MODOI
The Algorithm
Tutorial
Butane Simulation
Configuring MODOI for Butane
Running the Simulation
Implementations
Local_Simulation Script
Components
SimulationClient Package
SimulationClient.SimulationClient Module
SimulationClient.CustomBFGS Module
SimulationClient.Geometric Module
SimulationClient.LinearAlgebra Module
SimulationClient.MetricValues Module
References
SimulationPotential Module
References
SimulationServer Module
References
SimulationUtilities Package
SimulationUtilities.Communication_Codes Module
SimulationUtilities.Configuration_Processing Module
SimulationUtilities.Curve Module
SimulationUtilities.Extract_States_PDB Module
SimulationUtilities.Visualize Module
References
MODOI
Docs
»
Implementations
Implementations
ΒΆ
In this section we describe two Python scripts illustrating how MODOI can be implemented.
Local_Simulation Script