forked from lijiext/lammps
399 lines
23 KiB
Plaintext
399 lines
23 KiB
Plaintext
|
!BIOSYM archive 3
|
||
|
|
PBC=ON
|
||
|
|
Frame 0 Number of Picoseconds = 5.0000
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.643248010 0.777744001 0.939744008 WTR 1 o* O -0.8200
|
||
|
|
H11 1.121400046 0.905544019 1.801944065 WTR 1 h* H 0.4100
|
||
|
|
H12 1.495439994 0.381167999 0.460295981 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.377903795 6.354432106 2.353248096 WTR 2 o* O -0.8200
|
||
|
|
H11 6.969096136 6.404400158 3.197592044 WTR 2 h* H 0.4100
|
||
|
|
H12 6.860231924 7.085376120 1.893959928 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.777328086 0.543599975 2.234376025 WTR 3 o* O -0.8200
|
||
|
|
H11 2.326680064 0.960479951 3.006935906 WTR 3 h* H 0.4100
|
||
|
|
H12 3.093768024 6.987024021 2.808791900 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 4.044887924 5.510304022 1.766304052 WTR 4 o* O -0.8200
|
||
|
|
H11 5.041511822 5.491583920 1.714175963 WTR 4 h* H 0.4100
|
||
|
|
H12 3.839111853 4.667327785 2.287439990 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.456920040 1.436471951 5.896152020 WTR 5 o* O -0.8200
|
||
|
|
H11 1.795608044 2.354399943 5.825591898 WTR 5 h* H 0.4100
|
||
|
|
H12 0.776808017 1.533671987 6.644735956 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.645119977 0.804960001 3.574799895 WTR 6 o* O -0.8200
|
||
|
|
H11 1.211760020 0.483047980 4.318775797 WTR 6 h* H 0.4100
|
||
|
|
H12 0.191952007 1.505303979 4.087368107 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.751119900 6.932088089 4.621895885 WTR 7 o* O -0.8200
|
||
|
|
H11 2.843711901 6.166800213 5.214600134 WTR 7 h* H 0.4100
|
||
|
|
H12 2.705256057 0.282672000 5.459184122 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.847239971 6.672167873 7.105968189 WTR 8 o* O -0.8200
|
||
|
|
H11 3.199895954 7.019280052 0.762192017 WTR 8 h* H 0.4100
|
||
|
|
H12 2.801664090 5.774687862 0.297000012 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 1 Number of Picoseconds = 5.0500
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.787464005 0.702144009 1.022687995 WTR 1 o* O -0.8200
|
||
|
|
H11 1.261224031 0.940608001 1.842984009 WTR 1 h* H 0.4100
|
||
|
|
H12 1.495152032 0.496656007 0.457487977 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.228648090 6.606071806 2.280311966 WTR 2 o* O -0.8200
|
||
|
|
H11 6.579287910 6.505488110 3.152663970 WTR 2 h* H 0.4100
|
||
|
|
H12 6.906744003 0.095184001 2.001383901 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.961720085 0.432575995 2.279663944 WTR 3 o* O -0.8200
|
||
|
|
H11 2.808215976 0.834192002 3.171672034 WTR 3 h* H 0.4100
|
||
|
|
H12 3.319776106 6.820991850 2.693519998 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 4.020191860 5.430168200 1.728504002 WTR 4 o* O -0.8200
|
||
|
|
H11 4.941431952 5.639471912 1.764144015 WTR 4 h* H 0.4100
|
||
|
|
H12 4.014575958 4.480128050 1.745208049 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.246895993 1.396152020 5.866631842 WTR 5 o* O -0.8200
|
||
|
|
H11 1.592640030 2.332368064 5.899392128 WTR 5 h* H 0.4100
|
||
|
|
H12 0.572184008 1.531511950 6.572448063 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.712511981 0.765359974 3.554783964 WTR 6 o* O -0.8200
|
||
|
|
H11 1.439495981 0.479375982 4.145327854 WTR 6 h* H 0.4100
|
||
|
|
H12 0.433296007 1.464119947 4.176144075 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.728656077 6.963191843 4.645943928 WTR 7 o* O -0.8200
|
||
|
|
H11 3.408552074 6.317351961 5.011056089 WTR 7 h* H 0.4100
|
||
|
|
H12 2.620007944 0.205056006 5.514840174 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.781791925 6.725951958 7.154640198 WTR 8 o* O -0.8200
|
||
|
|
H11 3.255047965 7.079759789 0.762192017 WTR 8 h* H 0.4100
|
||
|
|
H12 2.831255937 5.743151951 0.226511988 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 2 Number of Picoseconds = 5.1000
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.748728025 0.588095999 0.996191955 WTR 1 o* O -0.8200
|
||
|
|
H11 1.335527980 0.838799983 1.774151981 WTR 1 h* H 0.4100
|
||
|
|
H12 1.458215976 0.362951991 0.341352001 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.050879860 6.760512114 2.297663927 WTR 2 o* O -0.8200
|
||
|
|
H11 6.377544165 6.874415874 3.235032034 WTR 2 h* H 0.4100
|
||
|
|
H12 6.719327974 0.183599997 1.901664090 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.932199907 0.512136000 2.235168028 WTR 3 o* O -0.8200
|
||
|
|
H11 2.719512105 0.869832015 3.124511933 WTR 3 h* H 0.4100
|
||
|
|
H12 3.350520015 6.869520092 2.583936095 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 3.985632133 5.410440016 1.812528062 WTR 4 o* O -0.8200
|
||
|
|
H11 4.970664167 5.586623812 1.901016068 WTR 4 h* H 0.4100
|
||
|
|
H12 4.033223963 4.442111921 2.060784101 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.344383991 1.367640030 5.875344086 WTR 5 o* O -0.8200
|
||
|
|
H11 1.556711948 2.309399986 5.813136148 WTR 5 h* H 0.4100
|
||
|
|
H12 0.630144024 1.341864002 6.548687983 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.732240003 0.728207999 3.522168088 WTR 6 o* O -0.8200
|
||
|
|
H11 1.093391991 0.133343996 4.209912014 WTR 6 h* H 0.4100
|
||
|
|
H12 0.568655992 1.451015961 4.075056124 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.891015983 7.045991850 4.660992193 WTR 7 o* O -0.8200
|
||
|
|
H11 3.343967915 6.323039961 5.084495831 WTR 7 h* H 0.4100
|
||
|
|
H12 2.646215916 0.212472005 5.564231873 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.803895903 6.645096016 7.140239954 WTR 8 o* O -0.8200
|
||
|
|
H11 3.289896083 6.875423956 0.747576016 WTR 8 h* H 0.4100
|
||
|
|
H12 3.050567937 5.710175800 0.055799999 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 3 Number of Picoseconds = 5.1500
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.711000019 0.492120016 0.990287983 WTR 1 o* O -0.8200
|
||
|
|
H11 1.163016021 0.757511991 1.810152054 WTR 1 h* H 0.4100
|
||
|
|
H12 1.601927984 0.311904001 0.531359982 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.059520006 6.742800093 2.409191895 WTR 2 o* O -0.8200
|
||
|
|
H11 6.539976168 6.942888165 3.208751965 WTR 2 h* H 0.4100
|
||
|
|
H12 6.548400021 0.181008004 1.913111973 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.851128101 0.434880012 2.226743960 WTR 3 o* O -0.8200
|
||
|
|
H11 2.793240023 0.704520017 3.184920001 WTR 3 h* H 0.4100
|
||
|
|
H12 3.311640000 6.811992073 2.550096059 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 4.017023849 5.447736025 1.724400008 WTR 4 o* O -0.8200
|
||
|
|
H11 5.052887821 5.477760029 1.815192032 WTR 4 h* H 0.4100
|
||
|
|
H12 3.806496191 4.653288031 2.253816032 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.276776016 1.276056004 5.882616091 WTR 5 o* O -0.8200
|
||
|
|
H11 1.311047995 2.248991919 5.986656189 WTR 5 h* H 0.4100
|
||
|
|
H12 0.596375978 1.036727965 6.544511890 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.691128016 0.825624007 3.500711918 WTR 6 o* O -0.8200
|
||
|
|
H11 1.160279953 0.358919987 4.233024073 WTR 6 h* H 0.4100
|
||
|
|
H12 0.559367985 1.739880002 3.949127913 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.977559924 7.081775951 4.662864161 WTR 7 o* O -0.8200
|
||
|
|
H11 3.621240091 6.645456076 5.265287876 WTR 7 h* H 0.4100
|
||
|
|
H12 2.522519946 0.278639996 5.415695858 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.913336039 6.708096170 7.108271885 WTR 8 o* O -0.8200
|
||
|
|
H11 3.265271902 0.012384000 0.677304018 WTR 8 h* H 0.4100
|
||
|
|
H12 3.154823899 5.800824165 0.240624002 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 4 Number of Picoseconds = 5.2000
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.697535974 0.356687987 0.997416008 WTR 1 o* O -0.8200
|
||
|
|
H11 0.976391995 0.646128005 1.922616005 WTR 1 h* H 0.4100
|
||
|
|
H12 1.554336047 0.379151997 0.479735988 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.184295940 6.597647953 2.557872105 WTR 2 o* O -0.8200
|
||
|
|
H11 6.401808071 6.999696064 3.462264061 WTR 2 h* H 0.4100
|
||
|
|
H12 6.941663790 7.051967812 2.105640078 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.925719905 0.609695989 2.124576044 WTR 3 o* O -0.8200
|
||
|
|
H11 2.797992039 0.977183998 3.038328052 WTR 3 h* H 0.4100
|
||
|
|
H12 3.282912040 6.958584023 2.517048025 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 4.028759909 5.573880100 1.824696064 WTR 4 o* O -0.8200
|
||
|
|
H11 4.974191809 5.553863955 1.971648073 WTR 4 h* H 0.4100
|
||
|
|
H12 3.791735888 4.679711866 2.177279949 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.227888036 1.316304052 5.946911860 WTR 5 o* O -0.8200
|
||
|
|
H11 1.263024008 2.294928074 6.034680176 WTR 5 h* H 0.4100
|
||
|
|
H12 0.600192010 1.193327987 6.723647833 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.782856023 0.856223989 3.495383978 WTR 6 o* O -0.8200
|
||
|
|
H11 1.577015948 0.427895996 3.934583902 WTR 6 h* H 0.4100
|
||
|
|
H12 0.643176019 1.503216040 4.174560070 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.846591949 7.148952198 4.558031845 WTR 7 o* O -0.8200
|
||
|
|
H11 3.674304056 6.851015854 4.966343880 WTR 7 h* H 0.4100
|
||
|
|
H12 2.399040055 0.045288000 5.449895954 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.800007987 6.561792183 6.998400021 WTR 8 o* O -0.8200
|
||
|
|
H11 3.045600057 6.948719931 0.680471975 WTR 8 h* H 0.4100
|
||
|
|
H12 3.147048068 5.659200096 7.170263958 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 5 Number of Picoseconds = 5.2500
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.677447999 0.454464000 1.051776016 WTR 1 o* O -0.8200
|
||
|
|
H11 1.192463994 0.687528008 1.876032043 WTR 1 h* H 0.4100
|
||
|
|
H12 1.436832011 0.371808001 0.441503996 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.311375999 6.377472067 2.554200053 WTR 2 o* O -0.8200
|
||
|
|
H11 6.487559795 6.340536118 3.495959902 WTR 2 h* H 0.4100
|
||
|
|
H12 7.071120071 6.984288168 2.246183968 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.910095930 0.608328009 2.146032000 WTR 3 o* O -0.8200
|
||
|
|
H11 2.564928031 0.776808017 3.064392042 WTR 3 h* H 0.4100
|
||
|
|
H12 3.358152080 6.987744141 2.495951915 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 3.981959867 5.584248018 1.721880019 WTR 4 o* O -0.8200
|
||
|
|
H11 4.950287962 5.821992159 1.943856096 WTR 4 h* H 0.4100
|
||
|
|
H12 4.066415977 4.644144058 1.999728012 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.139759982 1.205783951 5.937767887 WTR 5 o* O -0.8200
|
||
|
|
H11 1.104983962 2.151792097 6.154271936 WTR 5 h* H 0.4100
|
||
|
|
H12 0.647712010 0.816407990 6.680592155 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.784080023 0.831672013 3.501144075 WTR 6 o* O -0.8200
|
||
|
|
H11 1.266048038 0.577151996 4.329144144 WTR 6 h* H 0.4100
|
||
|
|
H12 0.142416005 1.515167964 3.979296112 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.891736102 7.193015957 4.560623932 WTR 7 o* O -0.8200
|
||
|
|
H11 3.187727952 6.321167994 4.886351824 WTR 7 h* H 0.4100
|
||
|
|
H12 2.786687922 0.433007991 5.464296198 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.824127913 6.804863834 7.023744106 WTR 8 o* O -0.8200
|
||
|
|
H11 3.261815929 0.039672000 0.588599986 WTR 8 h* H 0.4100
|
||
|
|
H12 3.116520023 5.889167976 0.059904000 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 6 Number of Picoseconds = 5.3000
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.630503976 0.418967995 0.970775986 WTR 1 o* O -0.8200
|
||
|
|
H11 1.031544006 0.806184000 1.821887898 WTR 1 h* H 0.4100
|
||
|
|
H12 1.453175998 0.299735999 0.453743988 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.394176006 6.197183847 2.432015991 WTR 2 o* O -0.8200
|
||
|
|
H11 6.648479891 6.339671803 3.364272022 WTR 2 h* H 0.4100
|
||
|
|
H12 7.104600048 6.844679832 2.257199907 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.814191937 0.654839981 2.191392016 WTR 3 o* O -0.8200
|
||
|
|
H11 2.293992090 0.975168049 2.990375948 WTR 3 h* H 0.4100
|
||
|
|
H12 3.366143990 7.193879843 2.763432097 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 3.949055815 5.635655880 1.773792028 WTR 4 o* O -0.8200
|
||
|
|
H11 4.936967897 5.687280035 1.804176092 WTR 4 h* H 0.4100
|
||
|
|
H12 3.832056141 4.710311794 2.078568006 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.225584018 1.349136007 5.889312172 WTR 5 o* O -0.8200
|
||
|
|
H11 1.484784007 2.321855950 5.976575804 WTR 5 h* H 0.4100
|
||
|
|
H12 0.578447986 1.216584027 6.641855907 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.668376017 0.703008002 3.512016034 WTR 6 o* O -0.8200
|
||
|
|
H11 1.214784050 0.428472000 4.290335798 WTR 6 h* H 0.4100
|
||
|
|
H12 0.152568005 1.261224031 4.095143938 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.910960031 7.140600014 4.607999897 WTR 7 o* O -0.8200
|
||
|
|
H11 3.731039858 7.014095879 5.183928108 WTR 7 h* H 0.4100
|
||
|
|
H12 2.376503921 0.124992000 5.400360060 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.919960022 6.901776123 7.096392059 WTR 8 o* O -0.8200
|
||
|
|
H11 3.188807917 0.012960000 0.819000024 WTR 8 h* H 0.4100
|
||
|
|
H12 3.372623992 6.052320099 0.139176004 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 7 Number of Picoseconds = 5.3500
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.681840008 0.581687987 1.026648009 WTR 1 o* O -0.8200
|
||
|
|
H11 1.083456016 0.859463990 1.875455904 WTR 1 h* H 0.4100
|
||
|
|
H12 1.559448016 0.402767989 0.594576001 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.323832178 6.073488092 2.298023987 WTR 2 o* O -0.8200
|
||
|
|
H11 6.825743866 6.188615799 3.118967915 WTR 2 h* H 0.4100
|
||
|
|
H12 6.738839865 6.851592207 1.866096067 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.858544087 0.735695976 2.211984086 WTR 3 o* O -0.8200
|
||
|
|
H11 2.780351901 1.294919980 3.005999923 WTR 3 h* H 0.4100
|
||
|
|
H12 3.192192006 7.088184071 2.615255928 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 3.902903795 5.665679884 1.852632022 WTR 4 o* O -0.8200
|
||
|
|
H11 4.888943911 5.545152140 1.843919992 WTR 4 h* H 0.4100
|
||
|
|
H12 3.620447874 4.914503860 2.399544096 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.187567997 1.361880040 5.822135925 WTR 5 o* O -0.8200
|
||
|
|
H11 1.158335996 2.323151994 6.054335833 WTR 5 h* H 0.4100
|
||
|
|
H12 0.511055982 1.029311979 6.455015802 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.714959979 0.448776001 3.522168088 WTR 6 o* O -0.8200
|
||
|
|
H11 1.522439969 0.256248003 4.049639940 WTR 6 h* H 0.4100
|
||
|
|
H12 0.399744013 1.145736051 4.144967794 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.987207937 0.056159998 4.631472015 WTR 7 o* O -0.8200
|
||
|
|
H11 2.966543984 6.358464003 5.050224066 WTR 7 h* H 0.4100
|
||
|
|
H12 2.724192023 0.539423990 5.513111973 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.876688051 6.898391819 7.138728046 WTR 8 o* O -0.8200
|
||
|
|
H11 3.124296069 0.137015994 0.811223978 WTR 8 h* H 0.4100
|
||
|
|
H12 3.341015983 6.027911997 0.202175997 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 8 Number of Picoseconds = 5.4000
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.689976007 0.674639994 1.046375978 WTR 1 o* O -0.8200
|
||
|
|
H11 1.179288018 0.869040012 1.872935915 WTR 1 h* H 0.4100
|
||
|
|
H12 1.548575950 0.456480002 0.554256016 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.380207920 6.160752153 2.233152080 WTR 2 o* O -0.8200
|
||
|
|
H11 6.974784136 6.154847860 3.065976048 WTR 2 h* H 0.4100
|
||
|
|
H12 6.788159895 6.939575958 1.794744051 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.898792028 0.719496024 2.252736068 WTR 3 o* O -0.8200
|
||
|
|
H11 2.751984000 1.229760003 3.074615979 WTR 3 h* H 0.4100
|
||
|
|
H12 3.222576070 7.096752119 2.715407896 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 3.914711952 5.619239902 1.807055926 WTR 4 o* O -0.8200
|
||
|
|
H11 4.942224169 5.491295958 1.859687948 WTR 4 h* H 0.4100
|
||
|
|
H12 3.487895894 4.802327871 2.186423922 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.031759977 1.262375987 5.822208023 WTR 5 o* O -0.8200
|
||
|
|
H11 0.922895980 2.229624009 6.004151917 WTR 5 h* H 0.4100
|
||
|
|
H12 0.580823994 0.948239958 6.654672146 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.724319977 0.401832005 3.522239971 WTR 6 o* O -0.8200
|
||
|
|
H11 1.466999996 0.287999994 4.135752153 WTR 6 h* H 0.4100
|
||
|
|
H12 0.175104006 1.018584001 4.138775969 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.921975970 0.058031999 4.665167856 WTR 7 o* O -0.8200
|
||
|
|
H11 3.729743814 0.090144002 5.195159912 WTR 7 h* H 0.4100
|
||
|
|
H12 2.418047905 0.066024003 5.525711918 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.955384064 6.917759943 7.141032171 WTR 8 o* O -0.8200
|
||
|
|
H11 3.352391982 0.191015996 0.712007993 WTR 8 h* H 0.4100
|
||
|
|
H12 3.155688000 6.010415840 0.328680012 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 9 Number of Picoseconds = 5.4500
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.714959979 0.603072006 0.968040025 WTR 1 o* O -0.8200
|
||
|
|
H11 1.263095999 0.798479998 1.811159921 WTR 1 h* H 0.4100
|
||
|
|
H12 1.463688004 0.558215976 0.338256007 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.405839968 6.118128204 2.183471990 WTR 2 o* O -0.8200
|
||
|
|
H11 7.039727926 6.127848101 2.921256065 WTR 2 h* H 0.4100
|
||
|
|
H12 6.661008167 6.993072081 1.694447994 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.848679996 0.697391993 2.247407913 WTR 3 o* O -0.8200
|
||
|
|
H11 2.386943936 0.943488050 3.090312052 WTR 3 h* H 0.4100
|
||
|
|
H12 3.420935941 0.032544000 2.770200062 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 3.934080076 5.640119934 1.875528002 WTR 4 o* O -0.8200
|
||
|
|
H11 4.859424162 5.423112059 1.922255945 WTR 4 h* H 0.4100
|
||
|
|
H12 3.545783973 4.852080059 2.276639915 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.146096003 1.373400021 5.833511925 WTR 5 o* O -0.8200
|
||
|
|
H11 1.009799981 2.354903984 5.825519800 WTR 5 h* H 0.4100
|
||
|
|
H12 0.428903997 1.158120024 6.510600185 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.727559978 0.398736012 3.565944099 WTR 6 o* O -0.8200
|
||
|
|
H11 1.207295966 0.319319987 4.473647833 WTR 6 h* H 0.4100
|
||
|
|
H12 0.138815998 1.068048012 3.947400141 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.980800033 0.118223995 4.698504066 WTR 7 o* O -0.8200
|
||
|
|
H11 3.425616074 6.558336210 5.115167856 WTR 7 h* H 0.4100
|
||
|
|
H12 2.681639957 0.547056001 5.574168062 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.820600057 6.892344189 7.157231855 WTR 8 o* O -0.8200
|
||
|
|
H11 3.277007961 7.011792183 0.804456013 WTR 8 h* H 0.4100
|
||
|
|
H12 2.911608052 5.904360008 0.115200005 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|
||
|
|
Frame 10 Number of Picoseconds = 5.5000
|
||
|
|
!DATE Thu Sep 6 15:29:47 2001
|
||
|
|
PBC 7.2000 7.2000 7.2000 90.0000 90.0000 90.0000 (P1)
|
||
|
|
O1 0.653760016 0.606455988 1.053216040 WTR 1 o* O -0.8200
|
||
|
|
H11 1.111391973 0.852191985 1.865375948 WTR 1 h* H 0.4100
|
||
|
|
H12 1.394207954 0.389232007 0.421199995 WTR 1 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 6.470279932 6.136704111 2.291327906 WTR 2 o* O -0.8200
|
||
|
|
H11 6.859583902 6.385319996 3.212784076 WTR 2 h* H 0.4100
|
||
|
|
H12 7.078104115 6.759864092 1.934064102 WTR 2 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.845511985 0.639863974 2.225088072 WTR 3 o* O -0.8200
|
||
|
|
H11 2.638007927 0.928439999 3.146112084 WTR 3 h* H 0.4100
|
||
|
|
H12 3.292560053 7.034184122 2.520720077 WTR 3 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 4.074048042 5.694407845 1.742615962 WTR 4 o* O -0.8200
|
||
|
|
H11 5.097455835 5.533776140 1.747728038 WTR 4 h* H 0.4100
|
||
|
|
H12 3.815280104 4.814496088 2.163095999 WTR 4 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 1.124495959 1.296288013 5.887223911 WTR 5 o* O -0.8200
|
||
|
|
H11 1.304711974 2.253239894 5.959152174 WTR 5 h* H 0.4100
|
||
|
|
H12 0.454032004 1.074528015 6.563952112 WTR 5 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 0.697103977 0.596160007 3.525839925 WTR 6 o* O -0.8200
|
||
|
|
H11 1.223784041 0.430272004 4.395599842 WTR 6 h* H 0.4100
|
||
|
|
H12 0.172800002 1.388808024 3.964752102 WTR 6 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.882520032 0.033984001 4.647815895 WTR 7 o* O -0.8200
|
||
|
|
H11 3.315168071 6.529679918 5.187456179 WTR 7 h* H 0.4100
|
||
|
|
H12 2.643839908 0.501767975 5.504255962 WTR 7 h* H 0.4100
|
||
|
|
end
|
||
|
|
O1 2.782151985 6.822792149 7.132535791 WTR 8 o* O -0.8200
|
||
|
|
H11 3.196944022 0.108216003 0.712584025 WTR 8 h* H 0.4100
|
||
|
|
H12 2.898863912 5.900328112 0.271296000 WTR 8 h* H 0.4100
|
||
|
|
end
|
||
|
|
end
|