Action: PBC

Module	core
Description	Usage
Pass the cell vectors into PLUMED.

Further details and examples

Pass the cell vectors into PLUMED.

This command is used to pass the cell vectors from an MD code to PLUMED. The command is a specialised version of the PUT command that accepts a $3\times 3$ matrix. The additional specialisation is required because the cell vectors play a special role when you do calculations with PLUMED.

Notice that when you create a DOMAIN_DECOMPOSITION action a PBC action is created automatically.

You would only use the PBC command if you were calling PLUMED from python or an MD code. There is no reason for using this command in a conventional PLUMED input file like this:

Click on the labels of the actions for more information on what each action computes

pbcThe PBC action with label pbc calculates the following quantities:
 Quantity   
 Type   
 Description  
pbc
matrix
a matrix containing the cell vectors that were passed from the MD code: PBCPass the cell vectors into PLUMED. More details

Instead this command would be called from python like this:

import plumed

# Create a PLUMED object
p = plumed.Plumed()
p.cmd("readInputLine", "pbc: PBC")

Syntax

The following table describes the keywords and options that can be used with this action