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Releases: bakery-cg2at/bakery

bakery: reverse mapping tool v3.0

04 Oct 21:29

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Modified the prepare_files.py code to allow two-step processing. In the first step the system graph with the selected appropriate atomistic fragment is built and saved. Next, with an external tool (see examples/network_backmapping/abx/scan_bonds.py) the actual list of active sites for atomistic cross bonds can be prepared and included into the settings file (tag predefined_active_sites) for the next step.
The last step uses the predefined active sites to build the hybrid topology file.

bakery: reverse mapping tool v2.0

27 Jun 10:44

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Updated version of generic reverse mapping method for complex polymer systems.

bakery: reverse mapping tool v1.3

31 Aug 10:02

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The extended version of bakery tool with additional examples of trimethylol-melamine and the polyethylene case with higher degree of coarse-graining.

bakery: reverse mapping tool v1.2

07 Aug 21:58

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New examples, trimethylol melamine and polyethylene (coarse-graining level 10->1)

bakery: reverse mapping tool v1.1

23 Jul 10:45

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The set of tools to perform reverse mapping operation, from coarse-graining state to fine-grain.

bakery: reverse mapping tool

29 May 22:14

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The latest version of bakery tool with updated examples.