Simulation report

Technical information

General information

Name: C-x-c chemokine receptor type 4 in complex with vmip-ii w5c mutant.

PDB id: 4RWS

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 (159 mM), Chloride (202 mM)

Number of molecules:

Water: 22292

POPC: 187

Chloride: 81

Sodium ion: 64

C-X-C chemokine receptor type 4: 1

Viral macrophage inflammatory protein 2: 1

Total number of atoms: 98073

Simulation details

Software and version: ACEMD, GPUGRID

Forcefield and version: CHARMM, 36m Feb 2016

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"


Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, et al.. 2020. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature methods 17 (8). doi: 10.1038/s41592-020-0884-y. (

Simulation components


Peptidic ligand(s)

Viral macrophage inflammatory protein 2

(1 molecule)


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Table of simulated mutations

(Mutations shown in blue at the viewer)

Viral macrophage inflammatory protein 2

Residue Generic num. From To
28 - W C

Other molecules

Sodium ion

Specific State ID: 5016

(64 molecules)



Specific State ID: 5017

(81 molecules)



Specific State ID: 5018

(187 molecules)


Specific State ID: 5019

(22292 molecules)