Simulation report
Technical information
General information
Name: 7wc7_complex
PDB id: 7WC7
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC (99.5%), CLR (0.5%)
Ionic composition: Sodium ion (156 mM), Chloride (193 mM)
Number of molecules:
Water: 17840
POPC: 198
Chloride: 62
Sodium ion: 50
Cholesterol: 1
Arolac: 1
5-hydroxytryptamine receptor 2A: 1
Total number of atoms: 85314
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
