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Simulation report

Technical information

General information

Name: Adenosine receptor a2a (apoform) (apoform)

PDB id: 5NLX

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

Ionic composition: Sodium ion (156 mM), Chloride (188 mM)

Number of molecules:

Water: 19189

POPC: 220

Chloride: 65

Sodium ion: 54

Adenosine receptor A2a: 1

Total number of atoms: 92221

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


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Open with GPCRmd Workbench


No mutations found

Other molecules


Specific State ID: 5152

(220 molecules)

Sodium ion

Specific State ID: 5153

(54 molecules)



Specific State ID: 5154

(65 molecules)



Specific State ID: 5151

(19189 molecules)