Parallel tempering data for alanine dipeptide in explicit solvent.

REFERENCE

[1] Chodera JD, Swope WC, Pitera JW, and Dill KA. Long-time protein folding dynamics from short-time molecular dynamics simulations.
Multiscale Modeling & Simulation, Special Section on Multiscale Modeling in Biology, 5(4):1214-1226, 2006.

MANIFEST

temperatures - list of all temperatures (in K) used in simulation, from smallest to largest
replica-indices - row i, column j corresponds to index (from 0..39) of the replica at temperature index j at iteration i
energies/potential-energies - row i, column j corresponds to the potential energy of snapshot i from temperature index j
backbone-torsions/ - trajectories of phi (*.phi) and psi (*.psi) backbone torsions at a given temperature index
end-to-end-distance/ - end-to-end distance trajectory at a given temperature index

DATASET

The dataset consists of 500 production iterations of a parallel tempering simulation, with 20 ps of Hamiltonian dynamics between exchange attempts, yielding a total simulation time of 10 ns/replica.
There were 40 temperatures, spaning 273-400 K.
Data was collected by temperature, and samples here are for every 1 ps.
See Ref. [1] for more information about the protocol.