X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_MD_004.rst;fp=examples%2Funres%2Fnew%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_MD_004.rst;h=0000000000000000000000000000000000000000;hp=be2cdc61462a735ef822f16a989621aa9581ea04;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_004.rst b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_004.rst deleted file mode 100644 index be2cdc6..0000000 --- a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_004.rst +++ /dev/null @@ -1,90 +0,0 @@ - 200000.000002666 31.6099672284136 -31.1914877471064 - 0.418479481307163 300.000000000000 - 0.00000E+00 0.00000E+00 0.00000E+00 - -0.19225E+00 -0.33702E-01 -0.43211E-01 - 0.10799E+00 -0.59577E-01 0.29534E-01 - -0.20703E+00 -0.11875E+00 0.12971E+00 - 0.11533E+00 0.30229E+00 -0.14197E+00 - 0.88037E-01 -0.51597E-01 -0.32786E-01 - -0.30499E+00 0.13274E+00 -0.13131E+00 - 0.38711E+00 -0.22199E+00 0.10049E+00 - 0.58944E-01 0.18173E-01 0.12733E+00 - -0.38684E+00 0.80749E-01 -0.18946E+00 - 0.37563E+00 -0.69865E-01 -0.64792E-01 - -0.30727E+00 0.32901E-01 0.10915E+00 - 0.21440E+00 -0.10087E+00 -0.12595E+00 - 0.16691E-01 0.12512E+00 0.89058E-01 - -0.96409E-02 -0.14056E+00 0.26972E+00 - -0.13781E+00 -0.31560E-01 -0.25338E+00 - 0.20927E+00 0.27286E-01 0.15174E+00 - -0.14479E+00 0.14088E+00 -0.10436E+00 - -0.30347E-02 -0.14666E+00 -0.21065E+00 - -0.62546E-01 0.19183E+00 0.43269E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - -0.91883E-01 -0.87865E-01 -0.94112E-01 - 0.67003E-01 0.46626E-01 -0.73673E-01 - 0.10951E+00 0.77339E-01 -0.12417E+00 - 0.13273E+00 0.31029E+00 -0.21496E+00 - -0.75202E-01 0.31244E-01 -0.14279E+00 - 0.16501E-01 0.65608E-01 0.21554E-01 - 0.31673E+00 -0.19318E+00 0.11764E+00 - -0.15528E+00 -0.64086E-01 -0.10284E+00 - -0.10128E-01 -0.45203E-01 -0.14491E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.15755E+00 0.19540E-01 -0.44727E-01 - 0.19878E-01 0.76279E-01 0.19439E+00 - -0.17200E+00 0.20142E-01 0.18370E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.58115E-01 0.16404E+00 -0.77806E-01 - -0.14646E+00 0.20974E+00 -0.49268E-01 - -0.55270E-01 0.69504E-01 0.11288E-01 - 0.31361E-01 0.83761E-01 0.37609E-01 - 0.18493E+00 0.93773E-01 -0.12019E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38605E+01 0.00000E+00 0.00000E+00 - 0.30524E+00 0.35234E+01 0.15065E+01 - -0.36769E+01 -0.88457E-01 0.11460E+01 - 0.12397E+01 -0.35832E+00 0.35332E+01 - 0.12603E+01 0.35488E+01 -0.43303E+00 - -0.35977E+01 0.11653E+01 -0.71278E+00 - -0.15086E+01 -0.23033E+01 0.26085E+01 - 0.19493E+01 0.19961E+01 0.25702E+01 - -0.12831E+01 0.33135E+01 -0.13129E+01 - -0.34218E+01 -0.41678E+00 0.15873E+01 - -0.47443E-01 -0.20347E+01 0.33112E+01 - -0.19543E+01 -0.33130E+01 -0.21336E+00 - -0.20313E+01 0.11581E+01 -0.29062E+01 - 0.15433E+01 0.34759E-01 -0.34504E+01 - 0.64885E+00 0.31503E+01 -0.20233E+01 - 0.22213E+01 -0.45416E+00 -0.30735E+01 - -0.55584E+00 -0.28962E+01 -0.22763E+01 - -0.40122E+00 -0.33190E+01 0.17778E+01 - 0.19248E+01 -0.21895E+01 -0.24688E+01 - -0.20239E+01 -0.32099E+01 0.77528E+00 - -0.33070E+01 0.86916E+00 -0.17872E+01 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.74843E+00 0.36719E+00 -0.14526E+01 - 0.14123E+01 0.11005E+01 -0.97588E+00 - -0.21332E+01 0.11702E+01 0.24369E+00 - 0.91954E+00 -0.15001E+01 0.34309E+00 - 0.19814E+01 -0.22670E+00 -0.89639E+00 - 0.32668E+00 0.25680E+01 -0.33256E+00 - -0.31176E+00 -0.19734E+01 -0.13544E+00 - 0.99910E+00 0.22964E+01 0.19140E+00 - -0.79303E+00 0.13345E+01 -0.80868E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - -0.38223E+00 0.14624E+00 0.13082E+01 - -0.98391E+00 0.52902E+00 0.38348E+00 - 0.46773E+00 -0.73076E+00 -0.72025E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.18630E+01 0.60653E+00 -0.23581E+01 - 0.12450E+01 -0.20281E+00 -0.36995E+00 - -0.11436E+01 -0.55886E+00 -0.43717E+00 - 0.10719E+01 0.80831E+00 0.28050E+00 - 0.85066E+00 -0.33902E+00 0.63660E+00 - 0.00000E+00 0.00000E+00 0.00000E+00