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            Input 1 out of 1                  
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Machine:                    ncpus: queue:            time:   account:     Secret Code:
Arrows queue_name:   QWAIT::      Check submited jobs

Simulation directories

mylabel: project name: model label? date label? delete scratch?

Simulation generation scripts and input

paw atoms: :
charge: multiplicity: virtual: Ewald rcut: Ewald ncut: np_dimensions:
Monkhorst-Pack: dbz(len)_min:
scf options: ks_iterations: ks_alpha: kerker:
temperature(K): alpha: extra orbitals:
JSMol Builder Options


Model 1 out of 1

Enter an esmiles, esmiles reaction, or other Arrows input, then push the "Run Arrows" button.


Enter an esmiles, esmiles reaction, or other Arrows input, then push the "Run Arrows" button.


The following are examples of input that can be used with EMSL Arrows. Clicking on a button places the command into the above entry box.

Molecular calculations:  

Reaction calculations:  

NMR calculations:  

Predict reactions:  

SMARTS searching:  

Generate NWChem input, Fetch NWChem output, Fetch XYZ and Fetch JSON:  

Other Arrows commands:  

image to base64
Encode image to base64:

table type: column theories: number table rows:

Kinetics example with Google Sheets

Encode parsing url

url string :

parsing string:

Fetch Input Decks from Arrows

machine_type: queue_name:

Enter a machine_type and press queue_nwchem button to fetch queue entries.

Secret Code:

Upload Results to Arrows - Drag & Drop Files or choose files below

Files to Upload:

Reaction Prediction

max_energy: energy_type:

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Miscellaneous Commands

Thomas Commands

EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications. With this webpage, a molecule can be entered into EMSL Arrows using either an esmiles string, a 2D molecular builder, a 3D molecular builder, or as a NWChem input deck.

ACE: High Performance Code Editor for the Web

JSmol: an open-source HTML5 viewer for chemical structures in 3D

JSME Editor Citation: B. Bienfait and P. Ertl, JSME: a free molecule editor in JavaScript, J. Cheminformatics 5:24 (2013)

This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.

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Keywords: quantum chemistry calculations - quantum chemistry computations - quantum chemistry - molecular modeling calculations - molecular modeling computations - molecular modeling - chemical modeling - chemical reactions calculations - chemical reactions computations - chemical reactions - NWChem calculations - computational chemistry - NWChem

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