Web Dynamics

This page is meant for the searching of chemical structures, DFT relaxations, crystal structure interpretations, manipulation of chemical structures, and computation of molecular dynamics and trajectories. These advanced, realistic structures can then be sent to and accessed by other tools located in the portal. Work in progress.

2D 3D

System Name
Unit Cell
Replication


This page is meant to help you find structures from prestablished structure databases.

Select a search location
For help on these drop-down items, click here.
Domain
Namespace
Operation
Output format



Right click on the JSMol application in model-kit mode, and options for editing the molecule will appear.


Active Molecular Coordinates. Editable.
Upload file, as crystal, specify cell?

Add feature to save current unitcells/coordinates
Empirical Jmol Relaxations
Empirical Avagadro Relaxations
Quantum Espresso DFT Relaxations (Warning)
Name your relaxation:
Here will be listed, in order, all successful relaxations completed, and names/dates
Run a cp2k simulation!
XYZ File? (Will be the file shown in JMOL right now, AS IS!)
Change this in the other tabs.
TemperatureK
PressureBar
WallTime (do n^2 on atoms?)
Nodes (do [n_atoms/24]?)
Snapshots To return, funct time/step
Here will be shown completed calculations
Full jmol console, with help links