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Molecular dynamics trajectory of I-FABP for testing and benchmarking solvent dynamics analysis
The trajectory is a short MD run of I-FABP (intestinal fatty acid binding protein) in water.
It was simulated in CHARMM for 500 ps with a 2 fs timestep. Frames were saved every 1 ps and the trajectory was RMSD-fitted to the protein.
It was simulated in CHARMM for 500 ps with a 2 fs timestep. Frames were saved every 1 ps and the trajectory was RMSD-fitted to the protein.
There are 500 frames in the trajectory.
It is used as a test case for the hop package https://github.com/Becksteinlab/hop.
