MOLECULAR DYNAMICS PERFORMANCE GUIDE - Digital Research Alliance of 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