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
Receptor
Mutations
No mutations found
Other molecules
