@COORDS

Go to point in code after atomic coordinates have been updated.

@COORDS

Go to @COORDS node.

The engine proceeds to the next @PRE-FORCES node. The @COORDS node occurs after updating the atomic coordinates. This command is not valid at the @DEFAULT node. One would typically proceed to the @FORCES node after initializing a simulation (e.g. @INIT_MD, @INIT_MC, or @INIT_OPTG).

Examples

Python

import mdi

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

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

# go to forces node
mdi.MDI_Send_Command("@COORDS", mdi_engine)

C++

#include "mdi.h"

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

// first initialize a simulation
MDI_Send_Command("@INIT_MD", mdi_engine);

// go to forces node.
MDI_Send_Command("@COORDS", mdi_engine);