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Molecular dynamics trajectory for benchmarking MDAnalysis

dataset
posted on 14.06.2017 by Sean Seyler, Oliver Beckstein
MD trajectory of apo adenylate kinase with CHARMM27 force field and simulated with explicit water and ions in NPT at 300 K and 1 bar. Saved every 240 ps for a total of 1.004 µs. Produced on PSC Anton. The trajectory only contains the protein and all solvent stripped. Superimposed on the CORE domain of AdK by RMSD fitting.

The topology is contained in the PSF file (CHARMM format). The trajectory is contained in the DCD file (CHARMM/NAMD format).

Funding

PSCA13024P through NIH RC2GM093307

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