Simulation report
Technical information
General information
Name: Orexin receptor type 1 in complex with nhpqgzobhsvtaq-ibgzpjmesa-n
PDB id: 6TP4
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Sodium ion (160 mM), Chloride (215 mM)
Number of molecules:
Water: 20124
POPC: 209
Chloride: 78
Sodium ion: 58
CHEMBL3597952: 1
Orexin/Hypocretin receptor type 1: 1
Total number of atoms: 93728
Simulation details
Software and version: ACEMD3, GPUGRID
Forcefield and version: CHARMM, c36 Jul 2020
Time step : 4.0 fs
Delta : 0.2 ns
Replicates: 3
Accumulated simulation time: 1.5 µs
Additonal parameters: Available at "Simulation protocol & starting files"
Simulation components
Ligands
Receptor
Mutations
No mutations found
Other molecules
