view test-data/NEQGamma_outp2.txt @ 1:078dfd7fb26d draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:55:13 +0000
parents
children e0ecaf2d05fb
line wrap: on
line source

#x  force_integral  frict_coeff   wdiss   corrected_force_integral
     0.00000000           0.00000000           0.00000000           0.00000000           0.00000000
     0.00000200          -0.00330406        -133.28849699          -0.00000013          -0.00330393
     0.00000400          -0.00636445       -2381.86180009          -0.00000265          -0.00636180
     0.00000600          -0.00965354       -2484.15267240          -0.00000751          -0.00964603
     0.00000800          -0.01252890       -1272.80096612          -0.00001127          -0.01251763
     0.00001000          -0.01442164         423.68679663          -0.00001212          -0.01440951
     0.00001200          -0.01503189         831.83995256          -0.00001086          -0.01502103
     0.00001400          -0.01441631        -230.42745195          -0.00001026          -0.01440604
     0.00001600          -0.01302548        -952.91141368          -0.00001145          -0.01301403
     0.00001800          -0.01151471         590.17608290          -0.00001181          -0.01150290
     0.00002000          -0.01045748        3845.90958964          -0.00000737          -0.01045010
     0.00002200          -0.01022110        5899.47589006           0.00000237          -0.01022347
     0.00002400          -0.01098400        4279.46998290           0.00001255          -0.01099655
     0.00002600          -0.01275202        -104.14401258           0.00001673          -0.01276875
     0.00002800          -0.01533740       -3909.86256270           0.00001271          -0.01535011
     0.00003000          -0.01834052       -4788.99317502           0.00000401          -0.01834454
     0.00003200          -0.02122997       -3301.01366740          -0.00000408          -0.02122589
     0.00003400          -0.02350381       -1403.16159163          -0.00000878          -0.02349503
     0.00003600          -0.02483672         -78.25817913          -0.00001026          -0.02482646
     0.00003800          -0.02517675        1135.56715521          -0.00000921          -0.02516755
     0.00004000          -0.02469464        2766.59296252          -0.00000530          -0.02468934
     0.00004200          -0.02365645        3620.20835160           0.00000108          -0.02365753
     0.00004400          -0.02230644        1864.88983572           0.00000657          -0.02231301
     0.00004600          -0.02092224       -2090.84722338           0.00000634          -0.02092858
     0.00004800          -0.01977588       -4421.29824187          -0.00000017          -0.01977571
     0.00005000          -0.01901760       -3386.87284209          -0.00000798          -0.01900962
     0.00005200          -0.01861994        -469.37379811          -0.00001183          -0.01860811
     0.00005400          -0.01835163        1268.58791117          -0.00001103          -0.01834059
     0.00005600          -0.01796265         476.93398323          -0.00000929          -0.01795336
     0.00005800          -0.01738252       -1061.30425422          -0.00000987          -0.01737265
     0.00006000          -0.01676130        -834.98588086          -0.00001177          -0.01674953
     0.00006200          -0.01633255         862.10811813          -0.00001174          -0.01632081
     0.00006400          -0.01629663        1554.68011169          -0.00000933          -0.01628730
     0.00006600          -0.01682112         319.07926355          -0.00000745          -0.01681367
     0.00006800          -0.01803550       -1148.25167151          -0.00000828          -0.01802722
     0.00007000          -0.01990021       -1258.58854242          -0.00001069          -0.01988953
     0.00007200          -0.02209227        -304.96491060          -0.00001225          -0.02208002
     0.00007400          -0.02412258         411.89892915          -0.00001214          -0.02411044
     0.00007600          -0.02554865          39.57427761          -0.00001169          -0.02553696
     0.00007800          -0.02611824        -461.77296900          -0.00001212          -0.02610613
     0.00008000          -0.02580973         820.66748274          -0.00001176          -0.02579797
     0.00008200          -0.02480289        3370.67563342          -0.00000756          -0.02479533
     0.00008400          -0.02346738        4763.50495633           0.00000057          -0.02346795
     0.00008600          -0.02222273        2462.32253430           0.00000780          -0.02223053
     0.00008800          -0.02150421         342.86704241           0.00001060          -0.02151481
     0.00009000          -0.02163462       -1586.69979832           0.00000936          -0.02164398
     0.00009200          -0.02259376       -2725.86237646           0.00000504          -0.02259881
     0.00009400          -0.02410201       -2752.77459999          -0.00000043          -0.02410158
     0.00009600          -0.02583460       -1884.11043862          -0.00000507          -0.02582953
     0.00009800          -0.02750085        -851.86132583          -0.00000781          -0.02749304
     0.00010000          -0.02870505        -233.73240573          -0.00000889          -0.02869616
     0.00010200          -0.02898468        -145.07126219          -0.00000927          -0.02897541
     0.00010400          -0.02805692        -362.01585846          -0.00000978          -0.02804714
     0.00010600          -0.02599487        -429.21542217          -0.00001057          -0.02598430
     0.00010800          -0.02318061        -253.15913551          -0.00001125          -0.02316936
     0.00011000          -0.02011980          22.70007201          -0.00001148          -0.02010832
     0.00011200          -0.01731324         372.80924371          -0.00001109          -0.01730216
     0.00011400          -0.01517354         923.77711421          -0.00000979          -0.01516375
     0.00011600          -0.01393412        1691.49330817          -0.00000718          -0.01392695
     0.00011800          -0.01359860        2412.35712776          -0.00000307          -0.01359553
     0.00012000          -0.01397801        2545.73678188           0.00000189          -0.01397989
     0.00012200          -0.01476766        1674.16429547           0.00000611          -0.01477377
     0.00012400          -0.01567924         777.13140500           0.00000856          -0.01568779
     0.00012600          -0.01639225       -1436.21101812           0.00000790          -0.01640015
     0.00012800          -0.01675034       -1201.74753470           0.00000526          -0.01675560
     0.00013000          -0.01683481        -753.35866591           0.00000331          -0.01683811
     0.00013200          -0.01677711         -99.92236918           0.00000245          -0.01677956
     0.00013400          -0.01680665         289.56830372           0.00000264          -0.01680929
     0.00013600          -0.01717171          66.17677573           0.00000300          -0.01717471
     0.00013800          -0.01805922        -817.13946083           0.00000225          -0.01806146
     0.00014000          -0.01950682       -1857.22940676          -0.00000043          -0.01950640
     0.00014200          -0.02128489       -2445.03687958          -0.00000473          -0.02128016
     0.00014400          -0.02288252       -2020.12571316          -0.00000920          -0.02287333
     0.00014600          -0.02372178        -694.65979328          -0.00001191          -0.02370987
     0.00014800          -0.02349327         399.45884033          -0.00001221          -0.02348107
     0.00015000          -0.02231618         261.60803247          -0.00001154          -0.02230464
     0.00015200          -0.02058259        -411.84112715          -0.00001169          -0.02057090
     0.00015400          -0.01869749        -211.80655002          -0.00001232          -0.01868517
     0.00015600          -0.01700933        1048.42865059          -0.00001148          -0.01699785
     0.00015800          -0.01583020        2228.83367262          -0.00000820          -0.01582200
     0.00016000          -0.01534495        2103.57181338          -0.00000387          -0.01534108
     0.00016200          -0.01544411         519.62486357          -0.00000125          -0.01544286
     0.00016400          -0.01569072       -1028.87788255          -0.00000176          -0.01568896
     0.00016600          -0.01528460       -2540.67939713          -0.00000533          -0.01527927
     0.00016800          -0.01372341       -1586.40765558          -0.00000945          -0.01371395
     0.00017000          -0.01111279        -608.74088555          -0.00001165          -0.01110114
     0.00017200          -0.00787247         -98.48751533          -0.00001236          -0.00786012
     0.00017400          -0.00473024         132.55950431          -0.00001232          -0.00471792
     0.00017600          -0.00244342         621.24243204          -0.00001157          -0.00243186
     0.00017800          -0.00158672        1466.14801470          -0.00000948          -0.00157723
     0.00018000          -0.00237524        2072.72739658          -0.00000594          -0.00236930
     0.00018200          -0.00458287        1660.92937662          -0.00000221          -0.00458066
     0.00018400          -0.00756423         478.60229674          -0.00000007          -0.00756416
     0.00018600          -0.01037347        -357.28218104           0.00000005          -0.01037352
     0.00018800          -0.01208003        -317.58912475          -0.00000062          -0.01207941
     0.00019000          -0.01212748         261.97719041          -0.00000068          -0.01212680
     0.00019200          -0.01054721         850.01206613           0.00000043          -0.01054764
     0.00019400          -0.00795757        1243.59320758           0.00000253          -0.00796010
     0.00019600          -0.00530655        1400.77162096           0.00000517          -0.00531172
     0.00019800          -0.00351460        1206.09019462           0.00000778          -0.00352238
     0.00020000          -0.00315052         434.54629645           0.00000942          -0.00315994