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root/group/trunk/OOPSE-4/samples/water/tip3p_ice/tp3.md
Revision: 3286
Committed: Thu Dec 6 20:04:02 2007 UTC (16 years, 7 months ago) by cpuglis
File size: 216710 byte(s)
Log Message: 
Many fixes for Charmm-type torsions.

File Contents

# Content
1 <OOPSE version=4>
2 <MetaData>
3 #include "water.md"
4
5
6 component{
7 type = "TIP3P";
8 nMol = 1000;
9 }
10
11
12 ensemble = NVT;
13 forceField = "DUFF";
14 electrostaticSummationMethod = "shifted_force";
15 dielectric = 80.0;
16 cutoffRadius = 9.0;
17 switchingRadius = 7.7;
18
19 targetTemp = 250
20 targetPressure = 1.0;
21
22 tauThermostat = 1e4;
23 tauBarostat = 5e3;
24
25 dt = 2.0;
26 runTime = 2e5;
27 useInitialTime = "false";
28 useInitialExtendedSystemState = "false";
29
30 //tempSet = "true";
31 //thermalTime = 10;
32 sampleTime = 1000;
33 statusTime = 20;
34 </MetaData>
35 <Snapshot>
36 <FrameData>
37 Time: 30000
38 Hmat: {{ 31.707, 0, 0 }, { 0, 31.707, 0 }, { 0, 0, 31.707 }}
39 </FrameData>
40 <StuntDoubles>
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1004 963 pvqj -10.681 14.016 10.531 -2.646000e-03 9.310000e-04 -2.270000e-03 2.294900e-01 4.127300e-01 3.840300e-01 7.934200e-01 9.039000e-03 -1.098400e-02 4.877000e-03
1005 964 pvqj -15.78 12.259 12.559 2.280000e-04 -1.489000e-03 -1.021000e-03 3.238200e-01 2.052400e-01 6.594500e-01 -6.466500e-01 -2.591800e-02 -3.051000e-03 -1.227000e-03
1006 965 pvqj -12.435 9.4883 12.739 1.816000e-03 1.829000e-03 1.065000e-03 4.000300e-01 2.587000e-01 6.455000e-01 -5.969800e-01 -2.399000e-03 -8.496000e-03 -5.839000e-03
1007 966 pvqj -14.332 14.404 14.005 1.055000e-03 1.103000e-03 -3.248000e-03 2.524300e-01 -6.637700e-01 -1.679700e-01 6.837200e-01 5.932700e-02 -9.360000e-03 5.033000e-03
1008 967 pvqj -11.112 11.445 14.253 2.102000e-03 -1.839000e-03 -5.480000e-04 2.208800e-01 -6.151700e-01 -2.910900e-01 6.986000e-01 2.512000e-02 9.625000e-03 -6.934000e-03
1009 968 pvqj -9.0217 9.6167 9.2849 -1.310000e-04 -2.884000e-03 -1.909000e-03 3.230500e-01 -1.557500e-01 -6.720500e-01 -6.478700e-01 2.134200e-02 -8.863000e-03 -2.599000e-03
1010 969 pvqj -6.1142 13.116 9.8466 -3.125000e-03 4.076000e-03 2.567000e-03 6.300400e-01 -7.117100e-01 1.806200e-01 2.527900e-01 -6.045000e-03 -5.286000e-03 2.242700e-02
1011 970 pvqj -7.9029 11.384 11.213 1.759000e-03 -3.545000e-03 -3.359000e-03 6.016800e-01 -2.176800e-01 6.384600e-01 -4.277400e-01 9.530000e-04 -4.507000e-03 -1.148300e-02
1012 971 pvqj -4.5192 14.804 11.451 -3.413000e-03 6.140000e-03 3.540000e-04 5.665500e-01 -1.802700e-01 7.387000e-01 -3.175500e-01 2.320200e-02 -1.356800e-02 -1.453200e-02
1013 972 pvqj -9.5531 12.914 12.63 1.247000e-03 2.449000e-03 1.021000e-03 6.449100e-01 5.841200e-01 -3.124000e-01 3.811800e-01 1.027700e-02 3.747000e-03 3.102700e-02
1014 973 pvqj -6.7714 9.4687 12.802 -6.473000e-03 1.365000e-03 5.616000e-03 3.907000e-01 2.838000e-01 5.473400e-01 -6.835500e-01 -1.386300e-02 9.952000e-03 -2.808000e-03
1015 974 pvqj -8.2013 14.501 14.324 -9.580000e-04 -1.766000e-03 5.820000e-04 2.911500e-01 -5.936300e-01 -3.174500e-01 6.797500e-01 -7.837000e-03 -5.567000e-03 -8.556000e-03
1016 975 pvqj -4.8551 11.36 14.207 1.662000e-03 -1.202000e-03 -4.400000e-05 2.679800e-01 -6.485600e-01 -2.423900e-01 6.699300e-01 -2.616700e-02 1.620400e-02 1.691100e-02
1017 976 pvqj -3.3426 9.2771 9.9728 -2.318000e-03 3.250000e-03 -2.794000e-03 3.415700e-01 -3.177900e-01 -6.718900e-01 -5.752400e-01 -2.086800e-02 -1.087500e-02 1.264100e-02
1018 977 pvqj -0.23354 12.985 9.5838 3.890000e-04 7.250000e-04 -3.241000e-03 6.410600e-01 -6.830100e-01 2.517200e-01 2.432600e-01 3.673000e-03 1.682600e-02 2.339000e-03
1019 978 pvqj -1.6413 11.158 11.089 -5.099000e-03 1.858000e-03 1.466000e-03 2.302700e-01 6.078800e-01 3.717000e-01 6.627900e-01 2.369000e-02 1.085900e-02 8.756000e-03
1020 979 pvqj 1.426 14.593 11.325 -2.388000e-03 7.035000e-03 2.826000e-03 4.879900e-01 -2.325000e-01 7.644700e-01 -3.512800e-01 1.408000e-03 -9.793000e-03 -5.373000e-03
1021 980 pvqj -3.3793 12.802 12.565 -6.450000e-04 5.499000e-03 2.490000e-04 6.643900e-01 6.481900e-01 -2.284800e-01 2.936500e-01 2.993500e-02 1.850500e-02 -1.112300e-02
1022 981 pvqj 0.019915 9.424 12.568 2.901000e-03 2.364000e-03 -1.778000e-03 6.181400e-01 6.880800e-01 -2.946400e-01 2.400900e-01 -1.662000e-02 -4.583000e-03 1.170100e-02
1023 982 pvqj -1.7953 14.208 14.338 -4.700000e-05 9.157000e-03 -4.458000e-03 6.926800e-01 3.131100e-01 -5.703400e-01 -3.112300e-01 -3.128400e-02 6.850000e-04 -1.161900e-02
1024 983 pvqj 1.767 11.034 14.081 -1.770000e-04 -3.233000e-03 -7.400000e-05 3.397700e-01 -6.538900e-01 -3.092000e-01 6.011500e-01 -2.440700e-02 -1.108300e-02 -1.442000e-03
1025 984 pvqj 3.1256 9.5203 9.1223 8.740000e-04 2.354000e-03 -4.424000e-03 2.932000e-01 -2.906600e-01 -6.115800e-01 -6.749200e-01 -7.792000e-03 4.237000e-03 1.829900e-02
1026 985 pvqj 6.2514 12.482 9.3241 4.082000e-03 -1.152000e-03 -1.300000e-03 6.953500e-01 -5.972400e-01 3.645000e-01 1.641200e-01 -1.246000e-03 -1.226200e-02 -2.380000e-03
1027 986 pvqj 4.5728 10.757 10.756 -2.865000e-03 -1.570000e-03 -2.633000e-03 6.867100e-01 -2.216900e-01 5.447500e-01 -4.272400e-01 -1.883700e-02 -1.201000e-03 2.053000e-02
1028 987 pvqj 8.3035 13.753 10.736 -6.203000e-03 2.009000e-03 2.511000e-03 7.686900e-01 -2.978600e-01 4.821300e-01 -2.965500e-01 -4.070000e-03 -1.582700e-02 -1.187000e-02
1029 988 pvqj 2.9488 12.607 12.128 4.460000e-04 3.689000e-03 1.174000e-03 6.909500e-01 6.563000e-01 -1.060600e-01 2.839100e-01 -4.900000e-03 1.401900e-02 7.221000e-03
1030 989 pvqj 6.165 9.1422 12.543 2.207000e-03 1.605000e-03 -1.767000e-03 3.117200e-01 2.162800e-01 7.017600e-01 -6.029900e-01 -2.160100e-02 1.285600e-02 -2.709000e-03
1031 990 pvqj 4.4319 14.223 13.836 5.189000e-03 1.303000e-03 -2.865000e-03 2.737500e-01 -6.540600e-01 -2.553700e-01 6.573100e-01 -9.237000e-03 1.635000e-03 4.772000e-03
1032 991 pvqj 7.6719 10.755 14.269 -7.700000e-04 8.360000e-04 3.148000e-03 6.360000e-01 1.512400e-01 -6.939200e-01 -3.018300e-01 -1.206900e-02 5.985000e-03 1.982700e-02
1033 992 pvqj 9.7131 9.8935 9.6737 1.685000e-03 -1.130000e-04 -6.880000e-04 2.454400e-01 -2.174900e-01 -7.479100e-01 -5.771300e-01 6.120000e-03 2.606900e-02 5.463000e-03
1034 993 pvqj 12.814 12.929 9.9405 1.084000e-03 2.594000e-03 -4.438000e-03 2.965200e-01 -1.523000e-01 -7.282100e-01 -5.988200e-01 9.840000e-04 4.464000e-03 -1.713000e-02
1035 994 pvqj 11.486 11.248 11.523 1.460000e-03 -4.667000e-03 -3.380000e-04 2.373600e-01 6.855600e-01 1.810800e-01 6.639900e-01 7.110000e-04 -6.045000e-03 1.232700e-02
1036 995 pvqj 14.49 14.394 11.429 -2.812000e-03 -2.916000e-03 3.594000e-03 2.688500e-01 8.609000e-01 1.396100e-01 4.087600e-01 -3.174000e-03 1.939700e-02 1.864000e-03
1037 996 pvqj 9.4727 12.292 12.904 4.904000e-03 -8.480000e-04 -1.036000e-03 2.987400e-01 3.203900e-01 6.837800e-01 -5.835700e-01 1.419200e-02 -2.574000e-03 -2.700000e-03
1038 997 pvqj 12.585 9.064 12.652 -1.851000e-03 -3.630000e-03 -9.860000e-04 2.367700e-01 3.121600e-01 7.268300e-01 -5.641200e-01 1.489000e-02 -6.270000e-03 -2.036200e-02
1039 998 pvqj 11.05 14.437 13.852 -4.142000e-03 7.440000e-04 -1.346000e-03 7.530200e-01 3.912000e-01 -4.637600e-01 -2.546500e-01 -1.368200e-02 -2.129000e-03 1.447300e-02
1040 999 pvqj 14.382 10.749 14.355 4.724000e-03 3.683000e-03 4.657000e-03 2.906400e-01 -6.591500e-01 -2.097300e-01 6.611100e-01 4.405000e-03 8.754000e-03 1.246900e-02
1041 </StuntDoubles>
1042 </Snapshot>
1043 </OOPSE>