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Simulation report

Technical information

General information

Name: Rhodopsin in complex with wrvoicvpiqqyto-lirrhrjnsa-n

PDB id: 6FK8

Activation state: Active

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 (192 mM)

Number of molecules:

Water: 15328

POPC: 169

Chloride: 53

Sodium ion: 43

(2~{r},3~{s})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one: 1

Rhodopsin: 1

Total number of atoms: 73974

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


PDB id: 6FK8

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Open with GPCRmd Workbench


No mutations found

Other molecules


Specific State ID: 5152

(169 molecules)

Sodium ion

Specific State ID: 5153

(43 molecules)



Specific State ID: 5154

(53 molecules)


(2~{r},3~{s})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one (orthosteric lig.)

Specific State ID: 5222

(1 molecule)


Specific State ID: 5151

(15328 molecules)