MDRepo
/
CommunitiesMy depositions
New Deposition
Log in
MDRepoNeed help? e-INFRA CZ helpdesk
  1. Records
  2. MDBind 3t2q
  3. Experiments
  4. replica 1
  5. Overview
MD-A007II

MDBind 3t2q

Back to record
  • replica 1
  • replica 2
OverviewTrajectory viewerAnalyses
Warnings
  • Could not find a frame in the trajectory respecting all bonds if bonds were guessed according to atom coordinates and radius. The main PDB structure is a default structure and it would be considered to have wrong bonds if they were predicted as previously stated.

Force Field & Water Model

Force field
  • Amber ff14SB
  • GAFF
Water modelTIP3P

Simulation Parameters

Frames
2
Frequency
200 ps
Simulation length
0.4 ns
Timestep
2 fs
Temperature
N/A
Ensemble
N/A

Simulation Box

Box typeN/A
X
13.836 nm
Y
15.768 nm
Z
19.011 nm
Box volume
4,147.79 nm³

System Composition

Total system
63,686atoms4,069residues
Protein
63,656atoms4,060residues
Nucleic acids
0atoms0residues
Lipids
0atoms0residues
Carbohydrates
22atoms1residues
Solvent
0atoms0residues

Counter-Ions

Cations (+)
0
Anions (-)
0
Total ions
0