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Simulation report

Technical information

General information

Name: 6c1r apoform (apoform)

PDB id: 6C1R

Activation state: Inactive

Description: Classical unbiased (NVT ensemble) complex flexibility assay

Submitted by: Oriol Canal, Universitat Pompeu Fabra

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Sodium ion (156 mM), Chloride (216 mM)

Number of molecules:

Water: 13144

POPC: 167

Chloride: 51

Sodium ion: 37

C5a anaphylatoxin chemotactic receptor 1: 1

Total number of atoms: 66801

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

(167 molecules)

Sodium ion

Specific State ID: 5153

(37 molecules)



Specific State ID: 5154

(51 molecules)



Specific State ID: 5151

(13144 molecules)