A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents
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.
- Short Name / Acronym:
- GIBS; 005173MLTPL00
- Project Type:
- Available on GitHub; PNNL software exchange.
- Site Accession Number:
- Battelle IPID 30876-E
- Version:
- 00
- Programming Language(s):
- Medium: X; OS: Windows, Linux, Mac
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- Contributing Organization:
- Battelle Memorial Institute, Pacific Northwest Division (PNNL)
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1344883
- Country of Origin:
- United States
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