compute cleavpairs

Syntax

compute ID group_ID cleavpairs <pair_style name> norm N <direction>

  • <pair_style name> = name of the pair_style from which interactions are collected

  • norm = include this keyword if you want to normalize the results in units of surface created

  • N = number N of new surfaces created to normalize the interactions (requires norm keyword)

  • <direction> = possible values x, y, z. The plane perpendicular to the selected direction is used (requires norm keyword)

Description

This compute collects the scaled interactions which are used to calculate the work to create a new interface. Note that it cannot be used for any pair_style, since the calculation of the scaled interactions for the cleaving must be obtained within the pair_style itself. For this reason, modified pair_styles are available in the package (see the documented pair styles).

The norm keyword normalize the interaction for units of interface created (i.e., the result will be in units of [Energy] / [lenght]\(^2\)). The keyword must be followed by:

  1. a positive integer \(N\) specifying the number of interfaces created, which is used to calculate the total area created to normalize the work

  2. a direction (x,y,z). The direction specify the normal to the newly created surface. If e.g., z is specified, then the new interface \(S\) will be equal to \(S = x_{\rm edge} \cdot y_{\rm edge}\).

The total area used for the normalization will therefore be \(S_{\rm TOT}=S \cdot N=x_{\rm edge} \cdot y_{\rm edge} \cdot N\), where \(x_{\rm edge}\) and \(y_{\rm edge}\) are the size of the box in the x and y directions.

Note: that at the moment this works only for non-triclinic box.

Note: If the keyword norm is not specified, then the compute will only report the energy taken from the specified pair_style (no normalization).