Computational resources are becoming increasingly heterogenous and delocalized, as witnessed by the rise of 'cloud computing.' Traditionally, biomolecular simulation software has used homogeneous, tightly coupled computing resources. However, there are opportunities to take advantage of loosely coupled, highly distributed processors.   Two efforts within CHARMM are the development of MSCALE and the CHARMMing web interface (www.charmming.org). MSCALE enables a simulation to be broken down into subsystems, which are simulated by different programs.  MSCALE allows resources to be assigned to subsystems, so that computing elements can be used efficiently.  MSCALE implementations exists for a variety of software packages. CHARMMing is written with distributed computing environments in mind and interfaces with popular job schedulers.  Additionally, CHARMMing itself can be considered in the software as a service (SaaS) paradigm, allowing licensed CHARMM users an interface to the software accessible from anywhere.  Work in progress involves improving the integration of MSCALE into CHARMMing.

Novel uses of CHARMM for highly distributed and cloud resources: MSCALE and CHARMMing

244th National Meeting (2012)

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