@INIT_MD

Tags: Molecular Dynamics

Initialize a Molecular Dynamics simulation.

@INIT_MD

Go to @INIT_MD node.

The engine performs any initialization operations that are necessary before a molecular dynamics simulation can be performed, proceeding to the @INIT_MD node

Note

This command may change the engine’s atomic coordinates under certain circumstances, such as if the SHAKE algorithm is used.

Examples

Python

import mdi

# connect to the engine
mdi_engine = mdi.MDI_Accept_Communicator()

# initialize a Molecular Dynamics simulation
mdi.MDI_Send_Command("@INIT_MD", mdi_engine)

C++

#include "mdi.h"

// connect to the engine
MDI_Comm mdi_engine = MDI_Accept_Communicator();

// initialize a Molecular Dynamics simulation
MDI_Send_Command(">@INIT_MC", mdi_engine);