1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77
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print APOL force 1 (solvated) end
Printing per atom forces (kJ/mol/A)
Legend:
tot n -- Total force for atom n
sasa n -- SASA force for atom n
sav n -- SAV force for atom n
wca n -- WCA force for atom n
tot all -- Total force for system
sasa 0 -2.312895742210E+01 4.461518017660E+00 -5.824241094184E+00
sav 0 -2.753895996519E+00 4.433468732073E-01 -6.490657939274E-01
wca 0 -4.819708702528E-01 2.306543296866E-01 -9.111694148478E-02
tot 0 -2.636482428887E+01 5.135519220554E+00 -6.564423829596E+00
sasa 1 3.229467016967E+00 1.054710326351E+01 2.426767122577E+00
sav 1 1.095398924434E-01 7.263856085806E-01 1.426712714278E-01
wca 1 -2.417930719048E-01 3.373305702857E-01 -1.431927169890E-02
tot 1 3.097213837506E+00 1.161081944237E+01 2.555119122305E+00
sasa 2 -3.826825077909E+00 -6.197589882272E+00 -1.773406743421E+00
sav 2 -1.583281626025E-01 -2.432062200074E-01 -7.877662565078E-02
wca 2 -4.078314035896E-02 -6.490737997343E-02 -2.189440894896E-02
tot 2 -4.025936380871E+00 -6.505703482253E+00 -1.874077778021E+00
sasa 3 7.504310640583E+00 7.112294413090E+00 2.912120547092E+00
sav 3 5.445284609697E-01 3.576021753802E-01 1.996392939658E-01
wca 3 3.993609070868E-01 -1.023088859572E-01 9.287700154764E-02
tot 3 8.448200008639E+00 7.367587702513E+00 3.204636842605E+00
sasa 4 -1.605104905863E+01 -4.885668341710E+00 6.449082211057E+00
sav 4 -8.948928565771E+00 -5.245163907395E+00 6.540277578429E+00
wca 4 -2.233730729556E-01 -4.029116768989E-04 3.828694159300E-02
tot 4 -2.522335069736E+01 -1.013123516078E+01 1.302764673108E+01
sasa 5 -1.233794111893E+01 1.302844891123E+01 -1.159531953099E+00
sav 5 -6.359341390841E+00 1.178186453373E+01 1.642565332441E-01
wca 5 -1.655807037552E-01 1.316744883380E-01 -1.976232536874E-02
tot 5 -1.886286321353E+01 2.494198793329E+01 -1.015037745224E+00
sasa 6 -1.055304361809E+01 -1.693698358459E+00 -1.460489122948E+01
sav 6 -4.260514603353E+00 -2.411028784191E+00 -1.123500937209E+01
wca 6 -1.769640652865E-01 2.750173742343E-02 -1.366176359652E-01
tot 6 -1.499052228673E+01 -4.077225405226E+00 -2.597651823754E+01
sasa 7 5.263493360135E+00 1.347141617421E+01 -4.924753688443E+00
sav 7 4.140596796132E+00 8.571101859125E+00 -6.281064280974E+00
wca 7 4.106220204215E-02 2.104301153847E-01 -8.493144441741E-02
tot 7 9.445152358310E+00 2.225294814872E+01 -1.129074941384E+01
sasa 8 1.289816442211E+00 1.087875484087E+01 1.022733239531E+01
sav 8 -6.832035687798E-02 6.010729793805E+00 9.690772328369E+00
wca 8 -2.181497354221E-02 1.726995545958E-01 1.504047864142E-01
tot 8 1.199681111791E+00 1.706218418927E+01 2.006850951010E+01
sasa 9 -7.230789145730E+00 -9.706194438863E+00 4.351501936349E+00
sav 9 -5.081508193110E+00 -6.201282349096E+00 5.266397446036E+00
wca 9 -1.159378839528E-01 -1.483054327906E-01 9.394996890828E-02
tot 9 -1.242823522279E+01 -1.605578222075E+01 9.711849351294E+00
sasa 10 -3.608880348409E+00 -7.452272777221E+00 -9.471682358461E+00
sav 10 -1.441566360970E+00 -3.982697780810E+00 -8.592263259569E+00
wca 10 -4.528510342255E-02 -1.050653820873E-01 -1.775889599810E-01
tot 10 -5.095731812802E+00 -1.154003594012E+01 -1.824153457801E+01
sasa 11 7.126561554440E+00 6.553309802346E+00 1.106115312563E+01
sav 11 3.565502649480E+00 3.661125261968E+00 1.033365673626E+01
wca 11 1.345385568273E-01 6.593449275621E-02 1.746453138294E-01
tot 11 1.082660276075E+01 1.028036955707E+01 2.156945517572E+01
sasa 12 1.124355141039E+01 9.080828891124E+00 -4.077904509214E+00
sav 12 7.794346037083E+00 6.216838995293E+00 -5.805740169736E+00
wca 12 1.983294586890E-01 1.044118441672E-01 -6.133231561947E-02
tot 12 1.923622690616E+01 1.540207973058E+01 -9.944976994570E+00
sasa 13 1.314187734072E+01 -1.973148345049E+01 -3.546813486843E-01
sav 13 1.398809598729E+00 -2.382666531530E+00 -2.400635590269E-02
wca 13 4.009623650673E-01 -3.696623645365E-01 4.717531770872E-02
tot 13 1.494164930452E+01 -2.248381234655E+01 -3.315123868782E-01
sasa 14 5.042009728644E+00 -1.201222989615E+01 -1.172560402010E+01
sav 14 1.567493380407E+00 -6.500840060827E+00 -1.038442897853E+01
wca 14 1.183552485401E-01 -1.715200680254E-01 -9.528409775916E-02
tot 14 6.727858357591E+00 -1.868459002500E+01 -2.220531709639E+01
sasa 15 -4.559957118929E-01 -1.549082575545E+01 8.781174566166E+00
sav 15 -3.094924887126E+00 -9.307555787149E+00 7.513464596834E+00
wca 15 6.760394560981E-02 -1.999665361238E-01 8.350879959507E-02
tot 15 -3.483316653409E+00 -2.499834807872E+01 1.637814796259E+01
sasa 16 1.619436199665E+01 -6.318797721944E+00 3.204998432161E+00
sav 16 1.300610638778E+01 -1.444466758847E+00 3.207645981918E+00
wca 16 1.845844505400E-01 -1.008561146759E-01 3.137145498671E-02
tot 16 2.938505283498E+01 -7.864120595467E+00 6.444015869066E+00
tot all -7.167143076117E+00 -8.287357330496E+00 -4.484767495307E+00
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