SASA collective variable

Overview

This SASA module contains methods for the calculation of the solvent accessible surface area (SASA) of proteins using either the fast algorithm by Hasel et al. [50] or the LCPO algorithm [113]. This module can be used to include the SASA as a collective variable in metadynamics simulations, and also for implicit solvent simulations as described in [7], [6] and [5].

Installation

This module is not installed by default. Add '--enable-modules=sasa' to your './configure' command when building PLUMED to enable these features.

Usage

Currently, all features of the SASA module are included in two SASA functions: SASA_HASEL SASA_LCPO

Contents

• CVs Documentation