30876-615-OS
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Description:
GIBS is a Grand canonical Monte Carlo (GCMC) simulation program for computing the thermodynamic properties of ionic solutions and their distributions around biomolecules. GIBS implements algorithms that automate the excess chemical potential calculations for a given target salt concentration. GIBS uses a cavity-bias algorithm to achieve high sampling acceptance rates for inserting ions and solvent hard spheres when simulating dense ionic systems. In the current version, ion-ion interactions can be described using Coulomb, hard-sphere, or Lennard-Jones (L-J) potentials; solvent-ion interactions can be described using hard-sphere, L-J and attractive square-well potentials; and, solvent-solvent interactions are described using hard-sphere repulsions. GIBS can be used as a platform to evaluate new implicit solvent and coarse-grained models for predicting the thermodynamics properties of ionic solutions. GIBS is written in C++ and is available freely for the community to use as an educational and as a research tool.
Acknowledgement:
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