Results from an EMSL Arrows Calculation
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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 including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API##################### start nwoutput ####################### nwout file for Id=51127 bylaska@archive.emsl.pnl.gov:chemdb2/93/27/tifany-95558.out00-216472-2019-9-22-10:49:52 # CHEMDB OUTPUT AVAILABLE! # nwoutfile = /srv/arrows/Public/chemdb_hold/tifany-95558.out00-32130 # extra_datafiles = /srv/arrows/Public/chemdb_hold/tifany-95558.nw-32130 /srv/arrows/Public/chemdb_hold/cosmo.xyz-32130 /srv/arrows/Public/chemdb_hold/lumo-restricted.cube-32130 /srv/arrows/Public/chemdb_hold/homo-restricted.cube-32130 argument 1 = /dtemp/emsls49691/Work/SNWC/tifany-95558-perm/tifany-95558.nw ============================== echo of input deck ============================== permanent_dir /dtemp/emsls49691/Work/SNWC/tifany-95558-perm scratch_dir /dtemp/emsls49691/Work/SNWC/tifany-95558-perm ######################### START NWCHEM INPUT DECK - NWJOB 264541 ######################## # # queue_nwchem_JobId: 5d87088049db98600bcb8373 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-95558.nw #nwchem_output tifany-95558.out00 #nwchem_done tifany-95558.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-95558-perm #deletescratch yes #queuesave no # #machine cascade #cputime 18:05:00 #ncpus 48 #queue regular #account emsls49691 # ######################### START NWCHEM INPUT DECK - NWJOB 95558 ######################## # # NWChemJobId: 5d5933cd49db98e215c6f167 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Aug 18 04:17:08 2019 # - adding tag osmiles:[O]C(=O)CC(C(=O)O)[NH3]:osmiles to input deck. # # - pubchem_synonyms = ['AC1NRT4P', '(1,4-dihydroxy-1,4-dioxobutan-2-yl)azanium'] # # - queue_number = 95558 # - mformula = C4H7N1O4 # - name = [O]C(=O)CC(C(=O)O)[NH3] # - smiles = [O]C(=O)CC(C(=O)O)[NH3] # - csmiles = [O]C(=O)CC(C(=O)O)[NH3] # - InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,5H3,(H,8,9) # - InChIKey = QNVXGMJOGHKJIM-UHFFFAOYSA-N # - pubchem_cid = 5247115 # - pubchem_smiles = C(C(C(=O)O)[NH3+])C(=O)O # - pubchem_iupac = 1,2-dicarboxyethylazanium # - pubchem_synonym0 = AC1NRT4P # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - = # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction