Fs MD Trajectories

This dataset consists of 28 molecular dynamics trajectories of Fs peptide (Ace-A_5(AAARA)_3A-NME), a widely studied model system for protein folding. Each trajectory is 500 ns in length, and saved at a 50 ps time interval (14 us aggegrate sampling). The simulations were performed using the AMBER99SB-ILDN force field with GBSA-OBC implicit solvent at 300K, starting from randomly sampled conformations from an initial 400K unfolding simulation. The simulations were performed with OpenMM 6.0.1.<br><br>The files in this dataset include the 28 trajectories in xtc format, the scripts used setup and run the simulations, and the starting conformations in .pdb format.