Comments (2)
alongd
commented on May 30, 2024
Lowest force field conformer for alpha_rad:
C 4.94744942 0.47144758 -1.90457630
N 4.04480467 0.42087831 -0.75069946
C 3.89116046 1.77475711 -0.17800131
C 2.76188309 1.87093599 0.86148332
C 2.52743100 3.28440730 1.30800453
H 1.84976375 3.88862080 0.71162060
N 3.30273050 3.99552407 2.22603789
C 4.30626173 3.32065022 2.98863102
C 3.95070547 2.32305072 3.91135040
C 4.92534934 1.64404897 4.64352562
C 6.26966317 1.95914347 4.46704799
C 6.63896125 2.95830935 3.56706146
C 5.66263106 3.64500780 2.83032775
C 6.04165190 4.74583094 1.88092233
C 5.58309559 6.09628984 2.42139588
C 4.09414645 6.36860578 2.51352088
C 3.06550736 5.40572859 2.40344077
C 1.72517544 5.85352464 2.50601049
C 1.40260335 7.19607005 2.70705462
C 2.41619484 8.13334599 2.81990309
C 3.74429607 7.72285965 2.72911728
C 4.57015981 -0.52405258 0.23918421
H 5.94846041 0.82556610 -1.63221258
H 5.04392524 -0.51959851 -2.36217762
H 4.54551325 1.13318009 -2.67999455
H 3.64855647 2.47327259 -0.99070589
H 4.84098434 2.11553856 0.25273526
H 1.82936065 1.50891815 0.40950369
H 2.94788813 1.21886458 1.71713212
H 2.90186923 2.08035234 4.06287170
H 4.63295255 0.87441844 5.35251089
H 7.03067741 1.43349326 5.03788256
H 7.69161631 3.20375901 3.44917445
H 7.13118503 4.76547937 1.75285309
H 5.62402045 4.54993102 0.88561347
H 6.01902405 6.86142247 1.76439918
H 6.01211082 6.25284836 3.42069138
H 0.90979124 5.13443899 2.46357908
H 0.36273988 7.49961186 2.78825911
H 2.17852527 9.18069493 2.98421331
H 4.52642407 8.47474001 2.82511689
H 5.52758055 -0.19478551 0.65917749
H 4.71742748 -1.51128184 -0.21401039
H 3.86288042 -0.67425161 1.06039467
Conformer execution time using MMFF94s: 00:03:32
Lowest force field conformer for gama_OO (diastereomer: {(2,): 'R'}):
C -3.98025113 1.08548011 -1.23321237
N -3.86275294 -0.31186479 -0.86679017
C -2.89162793 -0.55776209 0.15681841
O -3.28446599 0.12111774 1.31421931
O -3.84287256 -0.69393767 2.19555209
C -1.49035874 -0.19049574 -0.25614384
C -0.51894175 -0.48975935 0.91193994
N 0.81606072 -0.14485158 0.58456783
C 1.77265113 -1.22423071 0.63302976
C 1.49779948 -2.11237086 1.64237343
C 2.30816707 -3.18614464 1.82468824
C 3.40486225 -3.35832086 0.97647090
C 3.65681181 -2.44885909 -0.02982073
C 2.85597911 -1.34710613 -0.24539160
C 3.29526012 -0.50528412 -1.37597565
C 3.40001806 0.95110198 -1.09651761
C 2.24736048 1.61488529 -0.49885402
C 1.14795164 1.21936764 0.22398671
C 0.18064559 2.04802442 0.71567224
C 0.32870202 3.39749857 0.45709420
C 1.40644345 3.87568573 -0.26402464
C 2.33965258 2.99443443 -0.72710119
C -5.15111049 -0.84268438 -0.50966748
H -3.83777657 1.69792208 -0.31801883
H -4.99122602 1.20885984 -1.67499888
H -3.17587294 1.37383957 -1.94265887
H -2.92036563 -1.64278636 0.39161619
H -1.35054618 0.76907911 -0.71402183
H -1.26540729 -0.90883259 -1.11219120
H -0.63357278 -1.62283046 0.89018460
H -0.91918450 -0.23194194 1.88200931
H 0.61161022 -1.86730735 2.25223200
H 2.08029422 -3.87579732 2.62155292
H 4.01669260 -4.21949457 1.15759273
H 4.52569347 -2.61188023 -0.67922790
H 2.71852200 -0.73111386 -2.31107192
H 4.34196001 -0.85156571 -1.62703425
H 3.57560127 1.44659817 -2.09861406
H 4.34369267 1.09127819 -0.49529371
H -0.65892067 1.64709720 1.29719748
H -0.43462441 4.07264577 0.84214096
H 1.47219368 4.95697743 -0.43938099
H 3.17348214 3.40407503 -1.28974453
H -5.48031885 -0.56303746 0.49731175
H -5.94253120 -0.46695027 -1.20888801
H -5.16617882 -1.94818585 -0.56098082
Conformer execution time using MMFF94s: 00:53:47
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alongd
commented on May 30, 2024
Transferred to #363
from arc.
Related Issues (20)
- Updating to 6.6.0 XTB HOT 2
- ARC uses a fine grid although it deduced that it shouldn't
- Using bruteforce torsional scans blocks up servers storange and queue
- Trsh Orca auxilliary basis demand HOT 1
- Test
- " Q-Chem fatal error occurred in module qparser/new_read_rem.C, line 591:".
- ARCSpecies does not show atom labels for the mol object if it was generated from a `species_dict`
- ValueError in the "coordinates conversions" tutoial HOT 4
- Bad Conformer Id error HOT 1
- ARC's report of currently running jobs
- Implement the HEAT protocol
- ARC didn't find a correct conformer for a singlet carbene species
- rmgdb object does not load families if they are already loaded HOT 2
- Fail to copy reaction
- We should implement the HEAT protocol in ARC HOT 1
- ARC conda environment is too stiff to be created HOT 2
- Unblocking Python 3.11
- Consider implementing MRCC
- Could not determine reaction family for reaction C3H6-2 + O <=> C3H6O HOT 1
- parse_frequencies doesn't parse imaginary frequencies correctly.
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