A distributed replica exchange molecular dynamics framework written in Python built on top of BigJob (https://github.com/saga-project/BigJob/wiki). The software is extensible to any molecular dynamics engines. Modules for AMBER and IMPACT are included.

Download:

https://sourceforge.net/projects/asyncrebigjob/files/latest/download

See README for installation instructions. See documentation in doc/ subdirectory.

Git access:

git clone https://github.com/saga-project/asyncre-bigjob

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Registered

2013-04-01
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