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marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
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Implement frame based backmapping protocol #322

Closed jan-stevens closed 1 year ago

jan-stevens commented 1 year ago

Extend the gen_coords processor to allow for more backmapping protocols. As a first example, a frame-based protocol will be implemented, which places molecule templates on generated or user-provided orientation frames.

The main aim of this backmapping protocol is currently to allow for the construction of double-stranded DNA molecules.

fgrunewald commented 1 year ago

this is outdated and succeeded by the new approach based on frames per base not base pair