Simulation report
Technical information
General information
Name: Smoothened homolog (apoform) (apoform)
PDB id: 4N4W
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 (158 mM), Chloride (162 mM)
Number of molecules:
Water: 23600
POPC: 220
Chloride: 69
Sodium ion: 67
Smoothened homolog: 1
Total number of atoms: 106238
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
Other molecules
