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
- Site Accession Number:
- 7391
- Software Type:
- Scientific
- License(s):
- Other (Commercial or Open-Source)
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOEPrimary Award/Contract Number:AC05-76RL01830
- DOE Contract Number:
- AC05-76RL01830
- Code ID:
- 5122
- OSTI ID:
- code-5122
- Country of Origin:
- United States
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