MOLECULAR DYNAMICS PERFORMANCE GUIDE - COMPUTE CANADA

DATASETS

ID Name Size Files Description Image
1 6n4o 239131

The complex of human Argonaute2 with miR-122.
Dimensions: 134 x 134 x 134
Force fields: AMBER RNA.OL3 + ff14SB
Water model: TIP3P
The number of water molecules: 74595
Buffer: 0.15 M NaCl solution.
The number of Na+/Cl- ions: 195/189

2 4cg1 32915

The complex of cutinase enzyme with p-nitrophenol.
Simulation system for QM/MM benchmarks.
QM site with 27 heavy and 26 hydrogen atoms.
Dimensions: 77 x 79 x 68
Force fields: AMBER ff14SB + gaff
Water model: TIP3P
The number of water molecules: 9642
Data by courtesy of Mohamed Aboelnga