Alanine dipeptide

Property Value
Code ACEMD
Forcefield AMBER ff-99SB-ILDN
Integrator Langevin
Integrator time step 2 fs
Simulation time 250 ns
Frame spacing 1 ps
Temperature 300 K
Volume (2.3222 nm)^3 periodic box
Solvation 651 TIP3P waters
Electrostatics PME
PME real-space cutoff 0.9 nm
PME grid spacing 0.1 nm
PME updates every two time steps
Constraints all bonds between hydrogens and heavy atoms

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Contents

Raw data

PDB file and XTC files of three independent simulations (super-imposed configurations).

Featurized data

Each file contains three numpy.ndarray(shape=[250000, n_features], dtype=numpy.float32) objects (keys: arr_0, arr_1, arr_2) from three independent simulations.

Citations

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