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Using GRASP to Obtain the Residual Potential

This page is the index to the archive of scripts and documentation for obtaining pictures of the Residual potential and its components using GRASP. If you have found these scripts useful (or the converse) and have made additions or improvements on them, please email us at tidor@mit.edu so we may incorporate your modifications into a new version available to the public. An appropriate reference for publication is:

Optimizing Electrostatic Affinity in Ligand-Receptor Binding: Theory, Computation, and Ligand Properties. E. Kangas and B. Tidor. J. Chem. Phys. 109: 7522-7545 (1998).


* residual_grasp1_0.tar: Created 7/2/98: This collection of macros uses GRASP's internal Poisson-Boltzmann solver to compute the electrostatic potentials. Macros are provided for computing and displaying the Residual potential and its components, and saving the resulting images to files. Documentation.