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Merge pull request #20 from libefp2/jack
Rebuilt local by pulling main again. Please, please work.
2 parents b526767 + 2ca5152 commit 2afbb65

219 files changed

Lines changed: 333431 additions & 60 deletions

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‎doc/applied_efp.rst‎

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‎examples/flex-EFP/1.Prepare_Structure/a_1070_18465.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_1070_18465
10+
C1
11+
C 6.0 60.92799664 38.67011547 68.71542454
12+
O 8.0 61.29347324 39.80226994 68.42079639
13+
C 6.0 58.14664364 40.03304482 69.32475567
14+
O 8.0 57.92691231 41.19220257 68.94053936
15+
C 6.0 59.09738064 41.69958115 71.62629604
16+
O 8.0 58.78597260 42.90006638 71.52025700
17+
N 7.0 60.35485744 41.28263474 71.56940937
18+
H 1.0 60.53035259 40.29243946 71.66326046
19+
CA 6.0 61.52470112 42.14438438 71.30641460
20+
HA 1.0 61.64502621 42.80457973 72.16535091
21+
CB 6.0 62.80934811 41.33771420 71.17579937
22+
HB1 1.0 63.48133564 41.84894085 70.48645496
23+
HB2 1.0 62.50478268 40.35590649 70.81332684
24+
CG 6.0 63.73159885 41.30740166 72.42096424
25+
HG1 1.0 64.03621197 42.33147621 72.63678074
26+
HG2 1.0 64.62519169 40.72716713 72.19093800
27+
CD 6.0 63.14261913 40.52836895 73.58352184
28+
HD1 1.0 64.01797771 40.26597023 74.17765141
29+
HD2 1.0 62.75273800 39.57274437 73.23297977
30+
NE 7.0 62.14528561 41.30785465 74.39296246
31+
HE 1.0 62.21021175 42.31506348 74.35530186
32+
CZ 6.0 61.21847630 40.72424412 75.17779827
33+
NH1 7.0 61.10662937 39.39373016 75.39641857
34+
HH11 1.0 61.84298992 38.76347542 75.11240482
35+
HH12 1.0 60.28724194 39.02701855 75.85926533
36+
NH2 7.0 60.33575535 41.43768787 75.73588848
37+
HH21 1.0 60.44833660 42.44131088 75.74859142
38+
HH22 1.0 59.61859226 41.07458591 76.34738445
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H000 1.0 60.23115139 39.13980561 69.39198701
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H000 1.0 61.38300111 42.84550479 70.49876977
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$end
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!comment atoms to be erased:
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!polarization points to remove:

‎examples/flex-EFP/1.Prepare_Structure/a_181_2788.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_181_2788
10+
C1
11+
C 6.0 68.16180706 61.40310764 56.68302536
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O 8.0 68.43974590 62.03369141 57.73389339
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N 7.0 68.86403561 61.70409203 55.60001373
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H 1.0 68.63323689 61.17655277 54.77023125
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CA 6.0 69.99055386 62.64675617 55.51421165
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HA 1.0 70.70966244 62.38488197 56.29035950
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CB 6.0 70.71887493 62.55300045 54.14327145
18+
HB1 1.0 71.54746532 63.25857162 54.08220291
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HB2 1.0 70.01193523 62.97209263 53.42724323
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HB3 1.0 71.17855549 61.58015251 53.96903515
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H000 1.0 67.32012294 60.72969377 56.63807529
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H000 1.0 69.73211499 63.66937822 55.74091054
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$end
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!comment atoms to be erased:
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!polarization points to remove:

‎examples/flex-EFP/1.Prepare_Structure/a_184_2832.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_184_2832
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C1
11+
C 6.0 68.42436314 65.47091007 60.47925949
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O 8.0 68.29279423 66.35383129 61.33474350
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N 7.0 69.61179256 64.94871140 60.13008118
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H 1.0 69.58722591 64.21736240 59.43393230
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CA 6.0 70.82919598 65.16237736 60.79779625
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HA 1.0 70.64960957 65.04752159 61.86675072
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CB 6.0 71.81109905 64.08778667 60.39305687
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HB1 1.0 71.38082027 63.12397480 60.66512585
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HB2 1.0 72.70913601 64.22544479 60.99528790
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HB3 1.0 72.06254482 64.07192707 59.33257580
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H000 1.0 67.55856002 65.17757913 59.90630154
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H000 1.0 71.20066778 66.16213124 60.63519312
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$end
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!comment atoms to be erased:
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!polarization points to remove:

‎examples/flex-EFP/1.Prepare_Structure/a_248_3795.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_248_3795
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C1
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C 6.0 90.69978714 48.60630035 57.61956215
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O 8.0 90.96708298 48.55794430 58.82174015
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N 7.0 89.52442169 48.17191124 57.18071461
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H 1.0 89.37999725 48.30667496 56.19021893
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CA 6.0 88.35166931 47.94976711 57.99480915
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HA 1.0 88.55934143 47.27812290 58.82779598
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CB 6.0 87.96415329 49.33431149 58.59061241
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HB1 1.0 88.57076645 49.72496510 59.40763950
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HB2 1.0 86.99846268 49.24714088 59.08853531
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HB3 1.0 88.04725647 50.15904903 57.88280010
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H000 1.0 91.38775846 48.92957673 56.85397300
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H000 1.0 87.49115548 47.59008952 57.45251138
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$end
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!comment atoms to be erased:
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!polarization points to remove:

‎examples/flex-EFP/1.Prepare_Structure/a_24_339.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_24_339
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C1
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C 6.0 91.93998337 48.74111652 66.98314190
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O 8.0 91.98131561 49.01930809 68.16309452
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N 7.0 90.84363937 48.18874836 66.46370411
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H 1.0 90.85161209 47.72868156 65.56460857
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CA 6.0 89.48932648 47.99927711 67.13301182
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HA 1.0 89.75151062 47.67243385 68.13925266
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CB 6.0 88.78849030 49.34099197 67.10261822
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HB1 1.0 87.75077820 49.23384666 67.41848469
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HB2 1.0 88.83279800 49.73075390 66.08565807
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HB3 1.0 89.29294586 50.07667542 67.72903919
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H000 1.0 92.76965940 48.90842165 66.31412353
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H000 1.0 88.84556700 47.24339932 66.71092013
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$end
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!comment atoms to be erased:
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!polarization points to remove:

‎examples/flex-EFP/1.Prepare_Structure/a_26_373.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_26_373
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C1
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C 6.0 85.52112579 45.30503273 67.89620876
12+
O 8.0 85.59114456 45.86323261 68.98774624
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N 7.0 84.42533493 44.73621368 67.34831333
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H 1.0 84.42794800 44.39130306 66.39903545
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CA 6.0 83.09968948 44.82527256 68.03832531
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HA 1.0 83.29992294 44.28833961 68.96553516
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CB 6.0 82.70935059 46.26896858 68.36358547
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HB1 1.0 83.21634293 46.68072224 69.23623562
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HB2 1.0 81.67217255 46.23196125 68.69674206
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HB3 1.0 82.85543442 46.96630478 67.53867626
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H000 1.0 86.42583552 45.31575426 67.30856580
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H000 1.0 82.30741528 44.23751417 67.60154097
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$end
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!comment atoms to be erased:
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!polarization points to remove:

‎examples/flex-EFP/1.Prepare_Structure/a_303_4613.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_303_4613
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C1
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C 6.0 82.64760971 45.06860733 76.69633389
12+
O 8.0 82.93943405 44.54566002 75.58612347
13+
N 7.0 83.16495895 46.24730587 77.07442760
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H 1.0 82.88345337 46.52321339 78.00433636
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CA 6.0 84.18897629 47.00369835 76.38780117
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HA 1.0 84.43273544 46.62560463 75.39495945
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CB 6.0 83.81532669 48.43423843 76.36728764
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HB1 1.0 84.52898026 48.87366295 75.67034245
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HB2 1.0 84.01834488 48.89913559 77.33204365
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HB3 1.0 82.81810760 48.62441063 75.97045422
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H000 1.0 82.01138952 44.57846996 77.41670055
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H000 1.0 85.14208471 46.87008910 76.87531712
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$end
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!comment atoms to be erased:
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!polarization points to remove:

‎examples/flex-EFP/1.Prepare_Structure/a_30_435.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_30_435
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C1
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C 6.0 71.83127880 41.28363609 69.01285648
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O 8.0 70.82147121 40.66296101 69.29752827
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N 7.0 71.80708408 42.56846905 68.65050793
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H 1.0 72.68779278 43.01042557 68.42886448
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CA 6.0 70.55976391 43.24581146 68.44265461
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HA 1.0 69.73248959 42.53654480 68.46828938
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CB 6.0 70.38624287 44.18259144 69.60482121
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HB1 1.0 71.20558262 44.88951683 69.47429180
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HB2 1.0 70.35490513 43.68233204 70.57274342
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HB3 1.0 69.48162556 44.76956367 69.44600582
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H000 1.0 72.81708062 40.85442758 68.92389735
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H000 1.0 70.49730451 43.77870112 67.50667046
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$end
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!comment atoms to be erased:
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!polarization points to remove:

‎examples/flex-EFP/1.Prepare_Structure/a_336_5163.inp‎

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$contrl units=angs local=boys runtyp=makefp
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mult=1 icharg=0 coord=cart icut=11 $end
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$system timlim=99999 mwords=200 $end
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$scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end
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$basis gbasis=n31 ngauss=6 ndfunc=1 $end
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$DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end
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$MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end
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$data
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a_336_5163
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C1
11+
C 6.0 83.32891464 52.02594280 85.79362869
12+
O 8.0 82.43940353 51.69023037 84.98414993
13+
N 7.0 83.73525620 53.30215931 85.88455200
14+
H 1.0 84.41593170 53.46286774 86.61321640
15+
CA 6.0 83.27581406 54.40083981 85.10852814
16+
HA 1.0 82.19108582 54.49951649 85.15012741
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CB 6.0 83.90724182 55.69295883 85.75763702
18+
HB1 1.0 83.54053497 55.80489635 86.77799225
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HB2 1.0 83.52304459 56.53306007 85.17908096
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HB3 1.0 84.98136520 55.70451260 85.57262421
21+
H000 1.0 83.74618105 51.26300243 86.43218146
22+
H000 1.0 83.45805999 54.32247914 84.04806365
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$end
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!comment atoms to be erased:
25+
!polarization points to remove:

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