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A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents

RESOURCE

Publicly Accessible Repository
https://github.com/Electrostatics/GIBS
https://doi.org/10.11578/dc.20171025.1913

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Abstract

The GIBS software program is a Grand Canonical Monte Carlo (GCMC) simulation program (written in C++) that can be used for 1) computing the excess chemical potential of ions and the mean activity coefficients of salts in homogeneous electrolyte solutions; and, 2) for computing the distribution of ions around fixed macromolecules such as, nucleic acids and proteins. The solvent can be represented as neutral hard spheres or as a dielectric continuum. The ions are represented as charged hard spheres that can interact via Coulomb, hard-sphere, or Lennard-Jones potentials. In addition to hard-sphere repulsions, the ions can also be made to interact with the solvent hard spheres via short-ranged attractive square-well potentials.
Release Date:
2017-02-24
Project Type:
Open Source, Publicly Available Repository
Software Type:
Scientific
Licenses:
Other (Commercial or Open-Source): https://store.pnnl.gov/content/30876-615-os
Sponsoring Org.:
Code ID:
5122
Site Accession Number:
7391
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Country of Origin:
United States

RESOURCE

Publicly Accessible Repository
https://github.com/Electrostatics/GIBS
https://doi.org/10.11578/dc.20171025.1913

SAVE / SHARE



PNNL Badge

Citation Formats

A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents. Computer Software. https://github.com/Electrostatics/GIBS. USDOE. 24 Feb. 2017. Web. doi:10.11578/dc.20171025.1913.
(2017, February 24). A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents. [Computer software]. https://github.com/Electrostatics/GIBS. https://doi.org/10.11578/dc.20171025.1913.
"A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents." Computer software. February 24, 2017. https://github.com/Electrostatics/GIBS. https://doi.org/10.11578/dc.20171025.1913.
@misc{ doecode_5122,
title = {A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents},
author = ,
abstractNote = {The GIBS software program is a Grand Canonical Monte Carlo (GCMC) simulation program (written in C++) that can be used for 1) computing the excess chemical potential of ions and the mean activity coefficients of salts in homogeneous electrolyte solutions; and, 2) for computing the distribution of ions around fixed macromolecules such as, nucleic acids and proteins. The solvent can be represented as neutral hard spheres or as a dielectric continuum. The ions are represented as charged hard spheres that can interact via Coulomb, hard-sphere, or Lennard-Jones potentials. In addition to hard-sphere repulsions, the ions can also be made to interact with the solvent hard spheres via short-ranged attractive square-well potentials.},
doi = {10.11578/dc.20171025.1913},
url = {https://doi.org/10.11578/dc.20171025.1913},
howpublished = {[Computer Software] \url{https://doi.org/10.11578/dc.20171025.1913}},
year = {2017},
month = {feb}
}