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. Interactions are computed from itp files automatically creating the time-series and distribution. Note that we use the numba library for parallel acceleration.
- 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
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 for fast forward's ff_map and ff_inter programs can be found at https://ffwd.readthedocs.io/en/latest/