Molecular dynamics trajectory of I-FABP for testing and benchmarking solvent dynamics analysis
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下载链接：
https://figshare.com/articles/dataset/Molecular_dynamics_trajectory_of_I-FABP_for_testing_and_benchmarking_solvent_dynamics_analysis/7058030
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资源简介：
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.
There are 500 frames in the trajectory.
It is used as a test case for the hop package https://github.com/Becksteinlab/hop.
创建时间：
2018-09-07
