Ascalaph is a graphic package for molecular mechanics. It is integrated with several packages of quantum chemistry (NWChem, Firefly and CP2K) and molecular dynamics package MDynaMix, which runs on clusters of computers. In Ascalaph convenient to prepare the initial tacks and make preliminary calculations. When a task is ready, it can be automatically converted to MDynaMix format.

ascalaph.txt · Last modified: 2014/01/25 04:45 (external edit)
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