Simulation report
Technical information
General information
Name: Endothelin receptor type b in complex with irl 1620 (apoform)
PDB id: 6IGL
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: Implicit
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Sodium ion (157 mM), Chloride (193 mM)
Number of molecules:
Water: 20473
POPC: 228
Chloride: 71
Sodium ion: 58
Endothelin B receptor: 1
Total number of atoms: 97624
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"
