Using APBS


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APBS is often used together with the PDB2PQR software; e.g., ,in the following type of workflow

  1. Start with a PDB ID or locally generated PDB file (see PDB molecular structure format).
  2. Assign titration states and parameters with pdb2pqr to convert the protein and ligands to PQR format (see PQR molecular structure format).
  3. Perform electrostatics calculations with apbs (can be done from within the PDB2PQR web server).
  4. Visualize results from within PDB2PQR web server or with Other software.

Web server use

Most users will use PDB2PQR through the web server (after registering, of course). However, it is also possible to install local versions of PDB2PQR and run these through the command line.

Command line use

apbs [options] input-file

where the list of [options] can be obtained by running APBS with the --help option. The input file format is described below.

Tests and validation

APBS is distributed with testing tools and validation examples.

Tools and utilities

APBS is distributed with utilities designed to simplify typical tasks associated with electrostatics calculations.

Other software

A variety of other software can be used to visualize and process the results of PDB2PQR and APBS calculations.

Visualization software

Examples of visualization software that work with output from PDB2PQR and APBS:

Dynamics simulations

As an example of PDB2PQR and APBS integration with molecular mechanics sofware, the iAPBS library was developed to facilitate the integration of APBS with other molecular simulation packages. This library has enabled the integration of APBS with several molecular dynamics packages, including NAMD, AMBER, and CHARMM.

APBS is also used directly by Brownian dynamics software such as SDA and BrownDye.

Notes on units

APBS and PDB2PQR use a few different sets of units, explained in the following sections: