@PRE-FORCES

Go to point in code where forces have been partially calcualted.

@FORCES

Go to @PRE-FORCES node.

The engine proceeds to the next @PRE-FORCES node. This node occurs after calculating all contributions to the atomic forces, except those associated with a constraint algorithm like SHAKE or RATTLE. 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("@PRE-FORCES", 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("@PRE-FORCES", mdi_engine);