CLN025 folding represented via dihedrals or heavy atom distances
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41580 frames from a replica-exchange molecular dynamics simulation (400 ns, 340 K replica, dt = 2 fs) of the 10-residue peptide CLN025, which folds into a beta hairpin. <br> <br> In "cln025traj_dihedrals.npy" the frames are represented using the 32 dihedral angles of the peptide, given in the following order <br> phi1 phi2 phi3 phi4 phi5 phi6 phi7 phi8 phi9 psi1 psi2 psi3 psi4 psi5 psi6 psi7 psi8 psi9 chi1_1 chi1_2 chi1_3 chi1_5 chi1_6 chi1_8 chi1_9 chi1_10 chi2_1 chi2_2 chi2_3 chi2_5 chi2_9 chi2_10. <br> <br> In "cln025traj_distances.npy" the frames are represented using the set of all the 4278 distances between heavy atoms of the molecule. <br> <br> The additional files ending with "_decimated_equilibrated" are smaller trajectories generated from the original ones by: - first, taking 1 element every 10 via numpy command array[::10]. - then, removing the first 400 elements via array[400:]. <br> <br> <br>
