× Due to a recent server update, this page will be slow for the next 1-2 hours. We apologize for any inconvenience this may cause.

Simulation report

Technical information

General information

Name: Cannabinoid receptor 2 in complex with jciyjyhfbbxsbf-hmxcviknsa-n

PDB id: 6KPC

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 (157 mM), Chloride (224 mM)

Number of molecules:

Water: 14159

POPC: 162

Chloride: 57

Sodium ion: 40

(6ar,9r,10ar)-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol: 1

Cannabinoid receptor 2: 1

Total number of atoms: 69129

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


Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench


No mutations found

Other molecules


Specific State ID: 5152

(162 molecules)

Sodium ion

Specific State ID: 5153

(40 molecules)



Specific State ID: 5154

(57 molecules)


(6ar,9r,10ar)-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (orthosteric lig.)

Specific State ID: 5284

(1 molecule)


Specific State ID: 5151

(14159 molecules)