[CP2K:2936] Puzzled by QM/MM Error
Teodoro Laino
teodor... at gmail.com
Tue Nov 23 18:07:48 UTC 2010
Dear Ali,
a classical job has to be setup first. This requires a complete and valid (read carefully: valid.. which does not mean meaningful) forcefield.
I would also encourage in doing so, just for you to be sure that all the rest of the FF is read and interpreted properly.
In your case you can always put those charges to zero.
Teo
On Nov 23, 2010, at 6:47 PM, Ali wrote:
> Dear CP2K users,
>
> I am attempting to set up a QM/MM calculation that consists of two
> thymine bases solvated by 32 quantum waters and then surrounded by
> classical waters. The thymines and the 32 waters are the QM part and
> make a total of 128 atoms. The only classical empirical interactions
> are the O-O of the classical waters which are treated with LJ
> interactions.
>
> I seem to be getting a rather puzzling error asking for the charges of
> the Carbons and Nitrogens of the thymines that are treated with QM and
> are defined with QM_KIND and thus shouldn't have any charges. The
> error is shown below along with my input file. Any pointers would be
> greatly appreciated:
>
> &FORCE_EVAL
> METHOD QMMM
> &DFT
> BASIS_SET_FILE_NAME GTH_BASIS_SETS
> POTENTIAL_FILE_NAME POTENTIAL
> &MGRID
> COMMENSURATE
> CUTOFF 300
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> EPS_GVG 1.0E-6
> EPS_PGF_ORB 1.0E-6
>
> EXTRAPOLATION PS
> EXTRAPOLATION_ORDER 2
>
> MAP_CONSISTENT
> &END QS
> &SCF
> SCF_GUESS atomic
> &END SCF
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &MM
> &FORCEFIELD
> &BEND
> ATOMS H O H
> K 0.
> THETA0 1.8
> &END BEND
> &BOND
> ATOMS O H
> K 0.
> R0 1.8
> &END BOND
> &CHARGE
> ATOM O
> CHARGE -0.8476
> &END CHARGE
> &CHARGE
> ATOM H
> CHARGE 0.4238
> &END CHARGE
> &NONBONDED
> &LENNARD-JONES
> atoms O O
> EPSILON 78.198
> SIGMA 3.166
> RCUT 11.4
> &END LENNARD-JONES
> &LENNARD-JONES
> atoms O H
> EPSILON 0.0
> SIGMA 3.6705
> RCUT 11.4
> &END LENNARD-JONES
> &LENNARD-JONES
> atoms H H
> EPSILON 0.0
> SIGMA 3.30523
> RCUT 11.4
> &END LENNARD-JONES
> &LENNARD-JONES
> atoms C H
> EPSILON 0.0
> SIGMA 3.6705
> RCUT 11.4
> &END LENNARD-JONES
> &LENNARD-JONES
> atoms N H
> EPSILON 0.0
> SIGMA 3.6705
> RCUT 11.4
> &END LENNARD-JONES
> &LENNARD-JONES
> atoms N N
> EPSILON 0.0
> SIGMA 3.6705
> RCUT 11.4
> &END LENNARD-JONES
> &LENNARD-JONES
> atoms C C
> EPSILON 0.0
> SIGMA 3.6705
> RCUT 11.4
> &END LENNARD-JONES
> &LENNARD-JONES
> atoms C O
> EPSILON 0.0
> SIGMA 3.6705
> RCUT 11.4
> &END LENNARD-JONES
> &LENNARD-JONES
> atoms C N
> EPSILON 0.0
> SIGMA 3.6705
> RCUT 11.4
> &END LENNARD-JONES
> &END NONBONDED
>
>
> &SPLINE
> EMAX_SPLINE 1.0
> RCUT_NB 10.0
> &END
>
>
> &END FORCEFIELD
> &POISSON
> &EWALD
> EWALD_TYPE ewald
> ALPHA .44
> GMAX 21
> &END EWALD
> &END POISSON
> &END MM
> &QMMM
>
> USE_GEEP_LIB 9
>
> NOCENTER TRUE
> NOCENTER0 TRUE
> &CELL
> ABC 13.0 13.0 13.0
> &END CELL
> ECOUPL GAUSS
>
> &PERIODIC
> GMAX=0.5
> &MULTIPOLE
> EWALD_PRECISION 1.0E-6
> &END MULTIPOLE
> &END PERIODIC
>
> NOCOMPATIBILITY
> &INTERPOLATOR
> EPS_R 1.0e-14
> EPS_X 1.0e-14
> MAXITER 100
> &END INTERPOLATOR
>
> &WALLS
> TYPE REFLECTIVE
> WALL_SKIN 1.0
> &END WALLS
>
> &QM_KIND H
> MM_INDEX 1 12 21 22 23 24 25 26 27 28 29 30
> MM_INDEX 32 33 35 36 38 39 41 42 44 45 47 48
> MM_INDEX 50 51 53 54 56 57 59 60 62 63 65 66
> MM_INDEX 68 69 71 72 74 75 77 78 80 81 83 84 86 87
> MM_INDEX 89 90 92 93 95 96 98 99 101 102 104 105
> MM_INDEX 107 108 110 111 113 114 116 117 119 120
> MM_INDEX 122 123 125 126
> &END QM_KIND
>
> &QM_KIND O
> MM_INDEX 4 7 10 15
> MM_INDEX 31 34 37 40 43 46 49 52 55 58
> MM_INDEX 61 64 67 70 73 76 79 82 85 88 91
> MM_INDEX 94 97 100 103 106 109 112 115 118
> MM_INDEX 121 124
> &END QM_KIND
>
> &QM_KIND N
> MM_INDEX 2 5 13 16
> &END QM_KIND
>
> &QM_KIND C
> MM_INDEX 3 6 8 9 11 14 17 18 19 20
> &END QM_KIND
>
> #
> # QM_KINDS
> #
> #
> # MM_KINDS
> #
> #
> &END QMMM
> &SUBSYS
> &CELL
> ABC 24.955 24.955 24.955
> &END CELL
> &COORD
> H 1.3265234345 -1.8865675723 -2.0512810579
> N 1.5084965848 -1.0085192834 -1.5224805373
> C 2.8793594817 -0.6633359876 -1.4041525821
> O 3.8272162517 -1.3649740635 -1.8073631633
> N 3.1440393260 0.6068944606 -0.8158383642
> C 2.2642571358 1.3967775816 -0.0901778198
> O 2.6410987746 2.3871311909 0.5863796238
> C 0.7793138032 1.1750739374 -0.3895977323
> C 0.3814022015 2.4325806330 -1.1612154997
> O -0.1881629203 0.9185593108 0.7287113772
> C 0.4043218940 -0.1600225668 -1.0728654040
> H -2.1155602468 -3.1284713253 2.6826176774
> N -1.6142233083 -2.5953380784 1.9442117947
> C -0.2279865556 -2.4177885739 1.9604698721
> O 0.6169801467 -3.1123915877 2.6782587628
> N 0.2872656433 -1.4667058888 1.1563230628
> C -0.3446621049 -0.5357940079 0.3056375573
> C -1.8439884528 -0.8284670449 0.3151745888
> C -2.8018644226 -0.0371198599 -0.5384776143
> C -2.3926457605 -1.7323234589 1.1534525768
> H -0.4011257202 -0.0510960289 -1.8809852618
> H 4.0716052966 1.1305331515 -1.0657791408
> H 1.2176170933 -1.1818834456 1.4783854814
> H -3.5171130836 -1.8144284240 1.2591701451
> H 1.0884830434 2.6038476319 -2.0074660678
> H 0.4619897117 3.2549893462 -0.4707652729
> H -0.5480814835 2.3973199315 -1.6592412651
> H -2.5182026709 1.0150972872 -0.7364425472
> H -3.7943756756 -0.2080832655 -0.0525163232
> H -2.9140737161 -0.5385619101 -1.5358351590
> O 23.0194301600 6.9565529820 0.7100297213
> H 23.1576004000 6.3303451540 1.4773449900
> H 23.9050502800 7.1986222270 0.3136827052
> O 9.5895214080 10.1607704200 -12.8462400400
> H 9.4776334760 10.8078098300 -13.6004400300
> H 8.7030105590 9.7582225800 -12.6180896800
> O 19.9108505200 10.0517301600 10.0436000800
> H 19.0872707400 9.5023889540 9.9024381640
> H 20.0470295000 10.2027902600 11.0227003100
> O 0.4929814935 -12.5368003800 -28.7772903400
> H -0.4542287886 -12.2203702900 -28.7256298100
> H 1.0653860570 -11.8136797000 -29.1638793900
> O 23.2148208600 -3.7521169190 -4.5298910140
> H 23.4040508300 -4.3824429510 -3.7769749160
> H 22.9440403000 -2.8632099630 -4.1603989600
> O 18.4907093000 9.1452198030 -9.9954853060
> H 17.9631004300 8.5504293440 -10.6020002400
> H 18.9171905500 8.5951738360 -9.2774600980
> O 1.7868080140 -8.0634737010 -25.9675102200
> H 1.4989420180 -8.9740381240 -26.2641696900
> H 2.6609160900 -7.8342161180 -26.3957405100
> O -14.3675499000 11.0813598600 -10.3355197900
> H -14.6070995300 10.2516298300 -9.8313779830
> H -14.4350900700 10.9058504100 -11.3176803600
> O 21.8172702800 2.6671450140 -12.5647296900
> H 20.9549598700 2.5602331160 -12.0697603200
> H 21.6598491700 2.5282258990 -13.5424404100
> O -4.7438168530 15.9610300100 -19.2812595400
> H -3.8322689530 16.3491706800 -19.4170093500
> H -4.6626858710 15.0626001400 -18.8497009300
> O 10.6268301000 -4.1513209340 -14.0740699800
> H 11.0991697300 -4.4050879480 -14.9181604400
> H 9.6704683300 -4.4384818080 -14.1279897700
> O 11.2847700100 12.4483003600 -14.5076198600
> H 10.9997100800 13.0066700000 -15.2867002500
> H 10.9614896800 12.8689899400 -13.6599702800
> O 20.1488208800 3.7053558830 -7.5548968320
> H 19.5200996400 4.0239810940 -6.8455400470
> H 20.0364799500 2.7198109630 -7.6817059520
> O 16.4992103600 -7.9503750800 -4.2549519540
> H 16.3759193400 -8.9427385330 -4.2514138220
> H 16.4455795300 -7.6044621470 -3.3182199000
> O 12.9551401100 29.1213207200 6.6496877670
> H 12.7815504100 28.1908893600 6.3269557950
> H 13.1089496600 29.7228107500 5.8657522200
> O 1.0678910020 -3.4366979600 -18.1886196100
> H 1.0045839550 -2.7987310890 -17.4211597400
> H 1.9897030590 -3.8225069050 -18.2262191800
> O -20.0084209400 8.9703464510 -7.3709969520
> H -19.9466495500 8.3369503020 -6.5996379850
> H -19.1859493300 8.8909034730 -7.9342370030
> O -12.2898798000 11.1413297700 8.4484376910
> H -11.3868999500 11.4740104700 8.1764860150
> H -12.5524902300 11.5619897800 9.3168182370
> O 14.0246000300 -1.4509539600 -20.1588497200
> H 14.8587598800 -1.9993970390 -20.2170105000
> H 13.8195200000 -1.0599219800 -21.0560894000
> O 34.0571594200 -1.8328839540 4.9691410060
> H 34.5174789400 -2.7204279900 4.9884328840
> H 33.6293792700 -1.6598880290 5.8563117980
> O -8.0832128520 -6.7619361880 -1.9431560040
> H -7.1034259800 -6.5930619240 -2.0503818990
> H -8.4956502910 -6.0133309360 -1.4240339990
> O -2.7145690920 16.8672695200 -3.4053668980
> H -2.2822239400 17.7422008500 -3.1872429850
> H -2.6242609020 16.2473297100 -2.6259319780
> O -5.8620672230 16.7971897100 -13.1794395400
> H -6.5883421900 16.7628002200 -12.4928998900
> H -5.3026528360 17.6129207600 -13.0323295600
> O 7.6257410050 -13.2655201000 -3.2168929580
> H 7.9813671110 -13.3384504300 -2.2851150040
> H 7.6277441980 -14.1687202500 -3.6461029050
> O 6.7048420910 0.8662474751 -2.7678411010
> H 7.0068540570 1.3836090560 -1.9671369790
> H 7.4253802300 0.8744143248 -3.4612081050
> O -9.7479763030 30.3922100100 2.6262650490
> H -9.7087326050 30.1485195200 1.6572070120
> H -9.4306545260 31.3328704800 2.7465510370
> O 23.1483802800 -7.0884361270 0.2011833042
> H 23.1158695200 -7.9629240040 -0.2827737927
> H 23.9245700800 -7.0850300790 0.8316708803
> O 7.0429410930 29.0211200700 -7.5834980010
> H 7.1002540590 29.5701293900 -6.7496500020
> H 7.9617271420 28.7419796000 -7.8626260760
> O -17.9281806900 2.2177250390 9.0142869950
> H -17.1885795600 2.5704689030 9.5874948500
> H -17.5462703700 1.8493369820 8.1666793820
> O 2.5521090030 -23.7844505300 -4.5328569410
> H 2.4512710570 -23.2271099100 -3.7087180610
> H 3.0481860640 -24.6234397900 -4.3092508320
> O -4.0679440500 3.7516069410 4.6600837710
> H -4.4881119730 3.9991450310 3.7870519160
> H -3.1403050420 3.4142670630 4.4998087880
> O 0.0973890424 -12.2637701000 17.5827503200
> H -0.7678794265 -12.0514097200 18.0368595100
> H 0.0599387884 -13.1913995700 17.2111396800
> O -7.9623079300 16.8652992200 -11.4916000400
> H -7.4947028160 16.9431400300 -10.6111002000
> H -8.7905082700 17.4256095900 -11.4798898700
> O -12.6410799000 28.3928299000 -23.1683406800
> H -11.9674596800 28.2497901900 -22.4432392100
> H -13.5572300000 28.4313392600 -22.7693691300
> O -1.9717060330 -2.6750500200 -16.8840904200
> H -1.0287899970 -2.7419400220 -16.5578403500
> H -2.0055739880 -2.9085938930 -17.8558406800
> O 10.2201595300 13.6830701800 -9.8524999620
> H 9.2298049930 13.6788101200 -9.7140321730
> H 10.5397396100 12.7475299800 -10.0029802300
> O 22.4781093600 7.1412758830 5.3809599880
> H 23.3434505500 7.5057411190 5.0369319920
> H 22.5700702700 6.9260449410 6.3531851770
> O 13.6625604600 -2.0565359590 -2.0677959920
> H 13.1669197100 -1.4121049640 -2.6500720980
> H 13.1016101800 -2.2867350580 -1.2725930210
> O 14.4924097100 13.4050598100 -7.2001218800
> H 15.2034301800 13.6800603900 -7.8472948070
> H 14.6370000800 12.4529399900 -6.9307708740
> O 10.4812402700 6.3176608090 -4.0718560220
> H 10.4746704100 7.2878351210 -3.8295369150
> H 9.9952621460 5.7956957820 -3.3708701130
> O 12.9670200300 21.3580093400 -18.3092994700
> H 13.3608503300 22.1254596700 -18.8151893600
> H 12.1637401600 21.0149402600 -18.7961692800
> O 3.7648398880 9.2906484600 1.4958579540
> H 3.4514160160 8.4253139500 1.1047530170
> H 3.9382209780 9.1712303160 2.4734458920
> O 3.8631570340 16.3942298900 -12.2265501000
> H 4.8169112210 16.2348194100 -11.9717197400
> H 3.2622580530 15.9273901000 -11.5777301800
> O 7.0591268540 -2.5424239640 -3.6502819060
> H 6.8208351140 -2.4341559410 -2.6851420400
> H 7.9751691820 -2.1748340130 -3.8107318880
> O 26.4455509200 -0.6621729136 -11.1654701200
> H 27.1468906400 -1.0512570140 -10.5682001100
> H 26.8524303400 0.0501815341 -11.7373104100
> O 6.8092441560 18.3337497700 -9.4389858250
> H 6.0210089680 18.3315296200 -8.8236150740
> H 7.6478590970 18.2170200300 -8.9069156650
> O 31.5773105600 22.0022697400 3.7998099330
> H 30.8089103700 22.0719604500 4.4359731670
> H 32.3612594600 22.5021591200 4.1679539680
> O 9.5150871280 -6.3002548220 -8.2727270130
> H 9.4279518130 -5.3049821850 -8.2298498150
> H 10.0873804100 -6.5514488220 -9.0533542630
> O -0.4907330871 -0.0935297385 -9.3365926740
> H -0.0371328853 -0.6032902002 -10.0676097900
> H -0.0554062203 -0.3065947890 -8.4618968960
> O 31.6324405700 -7.1486377720 9.5569152830
> H 31.1547603600 -7.7435789110 8.9104862210
> H 31.6412601500 -6.2127518650 9.2047233580
> O -8.1380758290 -0.5719168782 10.8738803900
> H -7.1904420850 -0.6694507003 11.1779804200
> H -8.3209342960 0.3865337968 10.6549396500
> O -4.0399808880 12.3175201400 1.6135760550
> H -3.9433031080 11.4449901600 2.0924589630
> H -3.7542989250 13.0622396500 2.2167160510
> O 10.7747297300 -17.6721401200 4.9310011860
> H 11.6490001700 -18.1015491500 4.7045989040
> H 10.3974504500 -17.2338695500 4.1151738170
> O 4.0623669620 17.9076404600 -8.3104686740
> H 3.7613101010 17.0050792700 -8.0026388170
> H 3.2841730120 18.4063701600 -8.6921501160
> O 6.7232980730 11.2174396500 -9.7015008930
> H 6.7211260800 10.3263502100 -9.2476720810
> H 6.4209990500 11.1098899800 -10.6486301400
> O 0.7972767949 11.6666898700 0.3518528044
> H 0.3698113859 12.3834695800 0.9027680755
> H 0.1058536023 11.2338895800 -0.2266076952
> O 16.6888008100 -7.1364130970 18.2093696600
> H 15.8145799600 -6.6669278140 18.0855503100
> H 16.7879791300 -7.4093790050 19.1662597700
> O 22.7388305700 -0.6516780257 -13.0891704600
> H 22.4906292000 -1.5163509850 -13.5259103800
> H 23.2672901200 -0.8363813162 -12.2605495500
> O 11.6723604200 4.8914017680 13.1567201600
> H 12.3018598600 5.3656902310 13.7721796000
> H 11.6977195700 5.3242349620 12.2556104700
> O 8.9860706330 -1.0045900340 -13.7406902300
> H 9.8178157810 -0.4795114994 -13.9209499400
> H 9.2043695450 -1.7833230500 -13.1525402100
> O 15.2166204500 -12.4845104200 7.3899168970
> H 16.1241703000 -12.0656700100 7.3592720030
> H 14.5551004400 -11.8213701200 7.7401051520
> O -1.3158450130 10.7258901600 13.7652902600
> H -1.6265059710 11.4020004300 13.0971803700
> H -1.8047100310 9.8655633930 13.6209201800
> O -8.1344099040 -35.8159599300 13.4839601500
> H -7.8490009310 -35.8886718800 12.5283098200
> H -8.0483970640 -34.8666191100 13.7862196000
> O 18.6085090600 -24.7321891800 -9.8930454250
> H 18.6421909300 -24.6187591600 -8.9000692370
> H 17.6553306600 -24.7420806900 -10.1952800800
> O 0.1564731002 17.9841804500 4.8386979100
> H 0.1198854968 18.7227306400 4.1654939650
> H 0.7936189175 17.2796001400 4.5262608530
> O 11.0523195300 -29.4191494000 -11.5199804300
> H 10.3332395600 -30.0866203300 -11.3265695600
> H 10.9653196300 -29.0993900300 -12.4634800000
> O -5.3803758620 -3.4448330400 1.3594499830
> H -5.4366569520 -2.4542410370 1.4841879610
> H -5.0832638740 -3.8719971180 2.2134139540
> O 23.7577991500 7.1482548710 -5.6258769040
> H 24.6799602500 7.3080978390 -5.2736420630
> H 23.7900505100 6.4477519990 -6.3387980460
> O 29.7775306700 -12.2084302900 -15.4737300900
> H 29.2472801200 -11.3941698100 -15.2374401100
> H 30.2257995600 -12.0696401600 -16.3567905400
> O 8.7137184140 0.0868796408 -7.3806967740
> H 8.5453548430 0.1939367056 -6.4008030890
> H 9.5214805600 -0.4860566854 -7.5194978710
> O 6.8006420140 -6.1408739090 -1.6906239990
> H 7.4390378000 -5.5784230230 -1.1651740070
> H 6.8099651340 -5.8502669330 -2.6474208830
> O 19.7774906200 -22.5217895500 -10.8626203500
> H 19.2593593600 -23.3035106700 -10.5155601500
> H 19.3981704700 -21.6766891500 -10.4858799000
> O -12.2824297000 -2.2915420530 -13.7461996100
> H -12.9651002900 -3.0216219430 -13.7769699100
> H -11.4279298800 -2.6169080730 -14.1511201900
> O -30.7320499400 20.3860397300 -18.0766296400
> H -30.8237304700 21.2244091000 -18.6139602700
> H -30.8028106700 20.6044902800 -17.1033496900
> O 5.0507168770 -18.7283496900 -14.1945896100
> H 5.3057780270 -18.8506507900 -13.2354297600
> H 5.2918829920 -19.5500106800 -14.7110300100
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> H 16.7049808500 5.9649491310 7.9026408200
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> H 18.7325401300 -13.5220699300 -0.9128828049
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> H 9.2579011920 1.6579610110 -4.7058219910
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> H 22.4306392700 11.9548902500 -2.5756800170
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> H -19.1762104000 30.6888599400 -24.8142204300
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> H -23.7532692000 18.5493907900 10.1438503300
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> O 3.4733109470 11.4327697800 0.3751913011
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> O 11.7585802100 17.4887695300 -22.6224193600
> H 12.4576396900 17.0338707000 -23.1741199500
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> H 12.6725902600 7.3807148930 -7.9523100850
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> O 1.1546750070 4.2705612180 -35.1105995200
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> O 11.2382097200 -7.7885971070 6.7155032160
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> H 19.0726509100 6.4468879700 -32.4668006900
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> H 10.8549299200 -0.9985656142 13.8152504000
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> O 3.4619779590 -3.3277390000 -14.4305095700
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> O 15.7238502500 2.1140570640 -4.0439209940
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> O 0.8715922832 14.3697204600 -1.5040179490
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> H 1.3583220240 13.5936698900 -1.1029789450
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> H -19.9778003700 13.9643001600 -2.1142320630
> H -20.5754909500 13.9231395700 -0.5951020718
> O -17.2038993800 13.4579896900 0.5145897865
> H -16.4969997400 13.8067998900 1.1299109460
> H -16.8227100400 12.7259998300 -0.0501167290
> O -9.2041110990 3.4012260440 4.5737209320
> H -8.2409877780 3.2065489290 4.3879981040
> H -9.4897832870 4.2021880150 4.0475540160
> O -11.4420404400 10.5974502600 11.5977001200
> H -12.0488901100 11.3739700300 11.4281501800
> H -10.5050897600 10.8469896300 11.3530702600
> O 3.8189671040 28.2385597200 -10.3685302700
> H 2.9567639830 28.7310009000 -10.4873104100
> H 3.9056351180 27.9428501100 -9.4171895980
> O -10.5532598500 16.9135398900 8.6533594130
> H -10.8326396900 15.9549999200 8.7095060350
> H -11.1205596900 17.4626007100 9.2671136860
> O 5.3052611350 -12.0133199700 -28.3824691800
> H 6.1666488650 -12.4799299200 -28.5831699400
> H 4.6328940390 -12.2365903900 -29.0882091500
> O -6.6465048790 4.2538928990 -5.7062120440
> H -6.2544388770 4.2503700260 -4.7862811090
> H -7.3450441360 3.5415000920 -5.7735881810
> O 1.9181510210 6.8286409380 17.4026298500
> H 2.3927960400 7.6846971510 17.1979808800
> H 0.9617180228 6.9019899370 17.1200408900
> O 0.5544198155 -2.1849899290 9.1601314540
> H 0.7050610185 -2.3611209390 10.1329002400
> H 0.6871938109 -1.2116440530 8.9731302260
> O -0.2248571962 29.7561092400 7.2653231620
> H 0.0240363330 30.7220897700 7.1950211520
> H -0.0718370974 29.3075199100 6.3847861290
> O -0.0795849115 2.6297910210 4.9301238060
> H -0.6935185194 2.5711479190 4.1429481510
> H 0.1549282968 1.7081710100 5.2393498420
> O -3.9261219500 20.0004692100 -0.3769890964
> H -4.4659471510 20.6440105400 0.1656426042
> H -3.3242099290 19.4780998200 0.2270163000
> O -18.1797294600 30.8816204100 -1.5052000280
> H -17.2838993100 31.3227195700 -1.4511810540
> H -18.8591594700 31.5443306000 -1.8201340440
> O -15.7731399500 -0.4466825128 -1.1988279820
> H -16.6934509300 -0.8127840161 -1.3367149830
> H -15.2488298400 -0.5351976156 -2.0457389350
> O -21.2532997100 15.1426696800 10.2663002000
> H -21.0888996100 15.5683403000 11.1561298400
> H -22.2311096200 15.1710500700 10.0587596900
> O -7.2559218410 -2.4577119350 22.7724609400
> H -7.9458131790 -3.1624970440 22.9377708400
> H -7.6927409170 -1.5581729410 22.7681007400
> O 7.2021808620 12.8671798700 10.8255300500
> H 6.3466949460 12.8942203500 10.3084096900
> H 7.5953879360 13.7856597900 10.8676796000
> O -9.4093742370 2.9978051190 -36.2314109800
> H -9.0692205430 2.0582940580 -36.1912307700
> H -9.3301191330 3.4199340340 -35.3283500700
> O -23.8146400500 14.1062402700 5.7440738680
> H -24.0730094900 14.6292495700 6.5562930110
> H -24.2834606200 13.2229900400 5.7532758710
> O -1.1194670200 -5.1333370210 -2.1587300300
> H -0.1557867974 -4.9918208120 -1.9322470430
> H -1.6267360450 -5.3635869030 -1.3282710310
> O -9.7295961380 22.0654296900 10.5186595900
> H -9.3395700450 21.3892593400 11.1436996500
> H -9.0823402400 22.8176403000 10.3951997800
> O -15.1903200100 3.8182890420 14.7011604300
> H -14.4777698500 4.1850271220 14.1030101800
> H -16.0562496200 3.7786030770 14.2025699600
> O -8.5282840730 10.1564798400 -13.2392997700
> H -8.7391061780 9.4655780790 -13.9308204700
> H -8.4042434690 9.7127723690 -12.3517599100
> O 5.7181310650 -6.1248869900 18.6257495900
> H 5.0614748000 -6.5741629600 18.0199794800
> H 6.1359620090 -6.8053259850 19.2277603100
> O -3.8442950250 18.6424808500 7.7910528180
> H -4.5038518910 18.0433597600 8.2449579240
> H -4.3112030030 19.4629592900 7.4611930850
> O -14.2222795500 -4.0537791250 4.4451661110
> H -14.9813995400 -4.7038931850 4.4121651650
> H -13.4002199200 -4.4818701740 4.0697240830
> O -7.5041160580 -13.5608301200 -6.6052827840
> H -8.2321109770 -14.2416296000 -6.5244288440
> H -7.0479660030 -13.6639404300 -7.4891920090
> O -5.0550718310 -17.8088398000 1.1956570150
> H -4.6597070690 -17.5809402500 2.0854580400
> H -4.3312640190 -18.1172409100 0.5784093142
> O -15.6592702900 -18.6582908600 6.9517450330
> H -16.5222892800 -18.1676197100 6.8315792080
> H -14.9663801200 -18.2673091900 6.3459081650
> O 1.5865789650 -9.2064018250 3.5431001190
> H 2.5227119920 -8.9308118820 3.3246870040
> H 1.5922570230 -9.7939853670 4.3522439000
> O -3.4394600390 -11.4944200500 24.2575702700
> H -4.3276758190 -11.1320800800 23.9751091000
> H -3.5255150790 -11.9249696700 25.1560306500
> O -7.1681318280 -16.3638305700 8.5651254650
> H -6.5157670970 -17.1066207900 8.4145088200
> H -7.8572969440 -16.6548805200 9.2287073140
> O 0.8700311780 7.2092909810 7.0342221260
> H 1.6423039440 6.9562602040 6.4514951710
> H 1.1504119630 7.9346799850 7.6628680230
> O -8.8281850810 4.8697757720 9.6193962100
> H -7.8641471860 4.7018880840 9.8254137040
> H -9.2907924650 5.2057180400 10.4398498500
> O -17.8216590900 -16.5279407500 16.0188102700
> H -16.8716793100 -16.2887191800 16.2195797000
> H -17.8640594500 -17.0262699100 15.1528701800
> O -10.8760004000 -11.5563097000 2.2368578910
> H -10.2805299800 -11.2530403100 1.4929239750
> H -10.7205200200 -12.5282897900 2.4131491180
> O -10.1170196500 -14.9465599100 6.2032289510
> H -11.0316095400 -15.0611696200 5.8154129980
> H -10.0303497300 -14.0270500200 6.5866389270
> O 13.8840198500 -17.7388591800 -11.4255695300
> H 14.0115404100 -17.6820793200 -10.4353599500
> H 13.4423599200 -16.9036502800 -11.7532300900
> O -9.0354042050 7.8473839760 10.3607702300
> H -9.9624061580 7.9665489200 10.0051498400
> H -9.0653228760 7.2866449360 11.1882295600
> O -9.1757678990 8.3455963130 3.1685819630
> H -8.4348077770 8.7530908580 2.6347970960
> H -8.8790378570 8.2296829220 4.1164832120
> O 5.8801898960 -24.6444606800 4.5842361450
> H 5.3958559040 -25.0920505500 5.3359589580
> H 6.6955838200 -24.1867504100 4.9386811260
> O -1.9725290540 8.2057218550 -3.0528719430
> H -1.9182980060 7.9592080120 -4.0204930310
> H -2.9262380600 8.3764963150 -2.8053309920
> O -1.1285630460 2.1845080850 -10.6842699100
> H -1.9272149800 2.0777070520 -11.2765102400
> H -0.9221426249 1.3115249870 -10.2423496200
> O -23.6602306400 -24.6468906400 -19.4097099300
> H -22.8133297000 -24.1217498800 -19.4933300000
> H -23.8032093000 -24.8986492200 -18.4525394400
> O -17.5270099600 -16.0724296600 0.0976934880
> H -18.4571209000 -15.7936601600 -0.1414542943
> H -17.5600490600 -16.7414703400 0.8401911855
> O -2.0851640700 15.0559301400 7.4404778480
> H -2.0298631190 15.6784496300 6.6598258020
> H -2.2242109780 14.1215295800 7.1125168800
> O -7.8666110040 -5.6659898760 9.1669692990
> H -7.1695280080 -6.3733630180 9.0499267580
> H -8.5836477280 -5.7877969740 8.4806604390
> O 6.6440057750 -21.2722091700 -3.5834360120
> H 6.6073269840 -22.2714290600 -3.5686149600
> H 6.5621399880 -20.9217605600 -2.6504390240
> O 13.6542596800 -21.9861602800 -2.6183159350
> H 13.6585302400 -21.0019207000 -2.7950830460
> H 13.9235801700 -22.1557598100 -1.6703170540
> O 12.4520301800 -18.9220409400 35.7312088000
> H 12.8399601000 -18.0118503600 35.5860710100
> H 12.0468196900 -19.2515602100 34.8784408600
> O -2.2976469990 -18.1440391500 8.5728645320
> H -1.7380889650 -18.9583301500 8.7272367480
> H -1.9723550080 -17.4004097000 9.1569767000
> O -16.7045192700 10.6485099800 -15.6783304200
> H -16.9085102100 11.5052299500 -15.2046098700
> H -16.9849300400 9.8769226070 -15.1073398600
> O 20.4205799100 -5.0254569050 -4.9492912290
> H 20.5579204600 -5.8123607640 -5.5508880620
> H 21.1637496900 -4.3698649410 -5.0830588340
> O -11.6516895300 8.3909378050 9.5621166230
> H -11.7021799100 9.3021841050 9.9708728790
> H -12.1150503200 8.3969535830 8.6759681700
> O -1.3410379890 -14.2266502400 3.7427859310
> H -0.7659856081 -14.5286998700 2.9824709890
> H -2.2803421020 -14.5355596500 3.5935080050
> O -4.4460339550 7.7075419430 3.8227770330
> H -3.7069869040 7.5421371460 4.4758090970
> H -5.3158130650 7.7693867680 4.3123278620
> O -8.6500759120 -29.9696292900 11.7331399900
> H -9.2449588780 -30.6951198600 12.0792303100
> H -8.1654014590 -30.2949199700 10.9211797700
> O -16.4578208900 -8.4988241200 22.6464004500
> H -15.5915298500 -8.0613565440 22.8875694300
> H -17.1998806000 -8.0798120500 23.1696300500
> O 0.3318994045 2.5486509800 12.0438003500
> H 1.2165559530 2.0825231080 12.0542097100
> H -0.1053998992 2.4538149830 12.9380998600
> O 20.1590900400 4.5010881420 2.2067999840
> H 20.7408294700 4.0854020120 1.5076659920
> H 19.9115905800 5.4284701350 1.9262570140
> O 2.6065270900 6.8923659320 -2.9442780020
> H 2.4761760230 5.9024620060 -2.9999480250
> H 2.1230950360 7.3352332120 -3.6993689540
> O -11.7662200900 -8.9739475250 22.3286209100
> H -11.7332096100 -8.0124988560 22.6016101800
> H -12.0674295400 -9.0402212140 21.3773708300
> O 3.0290439130 -5.9944100380 12.4483099000
> H 3.5873229500 -6.8173189160 12.3427496000
> H 2.0607450010 -6.2423467640 12.4179296500
> O -9.4665517810 1.9827510120 6.8647241590
> H -9.6051435470 2.5542140010 6.0558829310
> H -9.8917856220 2.4188420770 7.6578202250
> O -17.7355594600 -11.0089597700 15.4733896300
> H -17.8525905600 -12.0008697500 15.5225400900
> H -17.6589298200 -10.6361103100 16.3981094400
> O -3.0983068940 -18.2443504300 11.9612503100
> H -3.8787450790 -18.8575401300 11.8391599700
> H -2.3144400120 -18.5965805100 11.4498901400
> O -5.2873969080 -9.9227027890 -4.4297180180
> H -5.3376889230 -9.9661464690 -3.4319291110
> H -5.6241922380 -9.0344552990 -4.7421040530
> O -12.0059299500 -3.0701360700 18.4063091300
> H -12.0933704400 -3.8047699930 17.7335090600
> H -11.0614099500 -3.0270259380 18.7319297800
> O -7.6046080590 0.0878872424 0.1016326025
> H -6.6866807940 0.0021529302 0.4890072048
> H -7.9840059280 0.9823899269 0.3381100893
> O -5.1799368860 -28.6134700800 13.3579301800
> H -4.3882517810 -28.1182498900 13.7156896600
> H -4.8687829970 -29.4139595000 12.8456897700
> O -17.4173202500 -7.1520900730 -4.4010109900
> H -17.0863494900 -7.8107190130 -3.7252399920
> H -16.6415500600 -6.6551852230 -4.7899379730
> O -23.4368400600 -16.5287704500 9.1883316040
> H -24.3743190800 -16.1897792800 9.1095476150
> H -22.7967701000 -15.7698602700 9.0685100560
> O -9.7906789780 21.1323890700 14.6171398200
> H -8.8853940960 21.0908203100 15.0399103200
> H -9.9720726010 20.2764606500 14.1329097700
> O 9.2895202640 -16.6257896400 -1.6727470160
> H 9.5844764710 -16.2166099500 -2.5362141130
> H 8.6457424160 -16.0120201100 -1.2157560590
> O -7.4559078220 -8.6750154500 41.0115394600
> H -7.5487871170 -9.6344728470 41.2776489300
> H -7.8518958090 -8.0923986430 41.7212905900
> O 4.0738878250 -9.2520389560 -6.5391750340
> H 3.7838940620 -8.5548439030 -5.8835668560
> H 3.2966630460 -9.8381156920 -6.7681617740
> O -4.2555952070 -11.6509599700 6.1291689870
> H -4.3324050900 -11.7707099900 7.1189961430
> H -4.7553601260 -12.3823299400 5.6651301380
> O 5.2833719250 -20.6982708000 8.9935846330
> H 5.6560630800 -21.6233501400 8.9207029340
> H 4.9871778490 -20.3861408200 8.0908966060
> O -16.8476791400 -22.5359401700 -1.0479899640
> H -16.1689491300 -23.2563400300 -0.9053251743
> H -17.2852592500 -22.3129806500 -0.1768933982
> O -0.2483122051 13.4936599700 2.2794389720
> H -0.8330844045 13.5446100200 3.0890350340
> H 0.4166569114 14.2402200700 2.3010230060
> O -32.9757003800 -3.9035758970 1.1874899860
> H -33.3324585000 -2.9979319570 1.4166870120
> H -31.9944496200 -3.8391358850 1.0058490040
> O -19.3528099100 -10.5602197600 3.8254010680
> H -19.9270305600 -11.0631103500 4.4714407920
> H -19.3917408000 -11.0034103400 2.9298219680
> O -7.3917398450 -9.1227006910 24.3713302600
> H -7.6824760440 -8.2456579210 23.9888801600
> H -6.9479408260 -8.9705629350 25.2544498400
> O 7.5740809440 -16.4692897800 -14.2126102400
> H 7.2895369530 -16.5080604600 -13.2547302200
> H 7.5809822080 -17.3928794900 -14.5959396400
> O -14.8873596200 -13.2918901400 17.9399204300
> H -14.5953903200 -12.3622798900 17.7149906200
> H -15.8622398400 -13.2903995500 18.1626300800
> O -6.5935940740 2.8130729200 -21.7168502800
> H -6.1727190020 2.3397920130 -20.9429893500
> H -5.9416627880 3.4656178950 -22.1030807500
> O -12.4165897400 2.2186219690 12.7001199700
> H -12.9323301300 3.0637669560 12.8406200400
> H -11.4454603200 2.3890750410 12.8670301400
> O -8.1421375270 13.6753702200 -4.7557959560
> H -8.1646442410 12.8412399300 -5.3069071770
> H -7.2204780580 14.0628900500 -4.7750959400
>
> &END COORD
>
> &KIND H
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-BLYP-q1
> &END KIND
>
> &KIND C
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-BLYP-q4
> &END KIND
>
> &KIND N
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-BLYP-q5
> &END KIND
>
> &KIND O
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-BLYP-q6
> &END KIND
>
> &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
> PRINT_LEVEL MEDIUM
>
> PROJECT wateroxetane
> RUN_TYPE MD
> &END GLOBAL
>
> &MOTION
>
> &MD
> COMVEL_TOL 0.000005
> ENSEMBLE NVT
> STEPS 100
> TIMESTEP 0.5
> TEMPERATURE 300.0
> ! TEMP_TOL 50
> ! &PRINT
> ! &ENERGY
> ! EACH 5
> ! &END ENERGY
> ! &RESTART
> ! EACH 100
> ! &END RESTART
> ! &END PRINT
>
> &THERMOSTAT
> TYPE CSVR
> &CSVR
> TIMECON 50.
> &END CSVR
> &END THERMOSTAT
> &END MD
>
> &END MOTION
>
>
> Here is the error that I get:
>
> " FORCEFIELD| WARNING: A non Critical ForceField parameter is missing!
> CP2K GOES!
> FORCEFIELD| Non critical parameters are:Urey-
> Bradley,Torsions,Impropers and 1-4
> FORCEFIELD| All missing parameters will not contribute to the
> potential energy!
>
> FORCEFIELD| Missing Charge
> ( N)
> FORCEFIELD| Missing Charge
> ( C)
>
>
> *
> *** ERROR in release_FF_missing_par ***
> *
>
>
> *** Missing critical ForceField parameters! Abort.. ***
>
>
> ===== Routine Calling Stack =====
>
> 6 force_field_pack
> 5 force_field_control
> 4 fist_init
> 3 fist_create_force_env
> 2 qmmm_create_force_env
> 1 CP2K"
>
> Ali
>
> --
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