SimTK ISIM interface a simple Java graphical user interface for running the program ISIM. ISIM is package that simulates the thermodynamic ensemble of ions around a macromolecule using a grand canonical Monte Carlo scheme and simple hard sphere ion models. It is meant to provide an alternative mechanism to mean field approaches to allow the calculation of ion distributions around a highly charged molecule using a simple model that takes into account ion-ion correlations and steric interactions. The original source was created in the McCammon group at UCSD (http://mccammon.ucsd.edu/isim/). The version of ISIM used is available in the ISIM project on simtk.org.
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References in zbMATH (referenced in 4 articles , 1 standard article )
Showing results 1 to 4 of 4.
- Chen, Zhan; Baker, Nathan A.; Wei, G.W.: Differential geometry based solvation model II: Lagrangian formulation (2011)
- Chen, Zhan; Baker, Nathan A.; Wei, G.W.: Differential geometry based solvation model. I: Eulerian formulation (2010)
- Morakinyo, J.A.; Mackay, R.: Geostatistical modelling of ground conditions to support the assessment of site contamination (2006)
- Vitalis, Andreas; Baker, Nathan A.; McCammon, J. Andrew: ISIM: A program for grand canonical Monte Carlo simulations of the ionic environment of biomolecules (2004)