X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FBerendsen%2Fff_gab%2F1L2Y_MD_000.rst;fp=examples%2Funres%2Fnew%2FMD%2FBerendsen%2Fff_gab%2F1L2Y_MD_000.rst;h=0000000000000000000000000000000000000000;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=4ca1cf4ed1682ee5f5cdca2b8e67ccf403ee9a68;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;p=unres.git diff --git a/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD_000.rst b/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD_000.rst deleted file mode 100644 index 4ca1cf4..0000000 --- a/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD_000.rst +++ /dev/null @@ -1,90 +0,0 @@ - 200000.000002666 30.7593164416587 -25.0852079308218 - 5.67410851083685 300.000000000000 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.17191E-01 -0.34432E-01 -0.15792E+00 - -0.71013E-01 -0.14477E+00 -0.11708E+00 - -0.21709E+00 0.10885E+00 -0.83042E-01 - 0.36129E+00 0.48638E-01 0.31580E+00 - -0.14045E+00 0.12569E+00 -0.13768E+00 - -0.41198E-01 -0.12765E+00 0.17842E+00 - 0.27665E+00 0.18559E+00 -0.11367E+00 - -0.23131E+00 -0.64381E-01 0.17040E-01 - -0.14534E+00 -0.21892E+00 0.35567E-02 - 0.24253E+00 0.25643E+00 -0.21701E-01 - -0.21492E+00 -0.23592E+00 0.52348E-02 - -0.38827E-02 0.44669E+00 0.33821E-01 - 0.16970E+00 -0.31213E+00 -0.37254E-01 - -0.60598E-01 0.92876E-01 -0.36460E-01 - 0.62597E-01 -0.23094E+00 -0.11195E+00 - -0.19788E+00 0.37414E-01 0.67589E-01 - 0.16909E+00 0.83159E-01 0.15281E+00 - -0.83968E-01 0.20884E-01 -0.19657E+00 - 0.13150E+00 -0.48263E-01 0.15161E+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 - -0.10033E+00 0.28122E-01 -0.71047E-01 - -0.66335E-01 0.10385E+00 -0.28850E-01 - 0.14301E+00 0.71995E-01 0.71468E-01 - 0.23975E+00 0.37241E-01 0.22083E+00 - -0.70649E-02 0.62856E-01 -0.64459E-01 - 0.77214E-01 -0.79685E-01 0.99847E-01 - -0.18611E-01 0.17609E+00 -0.89570E-01 - -0.22287E+00 0.24331E-01 0.16271E+00 - -0.15523E+00 0.65838E-01 -0.40621E-01 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.11516E+00 0.31993E-01 0.32493E-01 - 0.11387E+00 -0.15869E+00 -0.10226E-02 - 0.90881E-01 0.54943E-01 0.10256E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - -0.20711E-01 -0.11762E-01 0.11677E+00 - 0.29097E-01 0.67365E-01 0.63705E-01 - -0.59716E-01 -0.54779E-01 0.32696E-01 - 0.15115E+00 0.44808E-01 0.66688E-01 - -0.19925E+00 -0.19942E+00 -0.28465E-01 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38000E+01 0.00000E+00 0.00000E+00 - 0.30033E+00 0.36579E+01 -0.97846E+00 - 0.26220E-01 0.20464E+01 0.31489E+01 - 0.22996E+00 0.37258E+01 -0.79702E+00 - -0.11354E+01 0.11424E+01 0.33649E+01 - 0.27198E+01 -0.20515E+01 0.15404E+01 - 0.27519E+01 0.18090E+01 -0.19287E+01 - -0.90803E+00 0.32868E+01 0.16301E+01 - 0.14817E+01 -0.77178E+00 0.33886E+01 - 0.23380E+01 0.29165E+01 0.62401E+00 - 0.22215E+01 -0.66532E+00 -0.30431E+01 - -0.63434E+00 -0.33936E+01 -0.15406E+01 - -0.28486E+00 -0.19503E+01 0.32270E+01 - -0.19246E+01 -0.31079E+01 -0.11559E+01 - 0.44211E+00 -0.37555E+01 -0.16305E+00 - 0.17662E+01 0.65913E-01 -0.33740E+01 - 0.30029E+01 0.18053E+01 -0.14922E+01 - -0.51964E+00 0.35215E+01 -0.13902E+01 - 0.99508E+00 -0.72214E+00 -0.35348E+01 - 0.72749E+00 0.36790E+01 -0.73838E+00 - 0.38000E+01 -0.25738E-29 -0.46537E-14 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.13944E+01 -0.77493E+00 0.30074E+00 - -0.25253E+00 -0.74061E+00 -0.17462E+01 - 0.13621E+01 -0.14349E+01 0.15708E+01 - -0.68703E+00 0.65095E+00 -0.15263E+01 - -0.18893E+01 -0.75784E+00 0.98371E+00 - 0.10325E+01 -0.82822E+00 0.22883E+01 - 0.42621E+00 0.56322E+00 -0.18317E+01 - -0.23016E+01 0.47802E+00 -0.11167E+01 - 0.68095E+00 -0.12934E+01 0.86230E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.12341E+01 -0.29713E+00 -0.39830E+00 - 0.11089E+01 -0.38234E+00 0.14727E+00 - 0.20326E+00 -0.11768E+00 -0.10890E+01 - 0.00000E+00 0.00000E+00 0.00000E+00 - 0.18466E+01 -0.16872E+01 0.15786E+01 - 0.22410E+00 -0.12593E+01 -0.40802E+00 - 0.11278E+01 0.29551E+00 0.65092E+00 - -0.70120E+00 -0.11222E+01 0.78961E-01 - -0.86903E+00 0.37519E+00 0.55121E+00 - 0.00000E+00 0.00000E+00 0.00000E+00