fast_forward

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Map atomistic trajectories to CG Martini level fast and compute interactions

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# Fast-Forward

A simple and fast tool for forward mapping trajectories and
computing interactions. Atomistic trajectories can be forward
mapped from mapping files that correspond to backwards mapping
[style format](http://cgmartini.nl/index.php/2021-martini-online-workshop/tutorials/566-4-backward). Interactions are computed from itp files
automatically creating the time-series and distribution. Note
that we use the numba library for parallel acceleration.

## features
- residue based mapping description
- residues can be renamed
- partial residues can be mapped
- hydrogen of united-atom models can be reconstructed
- interactions are computed from itp files
- interactions can be computed for multiple molecules
- interactions are grouped by comments

## installation

Fast forward can be installed using the following:

```
git clone https://github.com/Martini-Force-Field-Initiative/fast_forward
cd fast_forward
pip install ./
```

## Documentation

Documentation for fast forward's *ff_map*, *ff_inter*, and *ff_assess* programs
can be found at https://ffwd.readthedocs.io/en/latest/

fast_forward

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