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Commit 9835c6fb authored by Olivier COULAUD's avatar Olivier COULAUD
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Add (non) periodic data files

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Data/CONFIG-PER 0 → 100644
+ 1685
− 0
View file @ 9835c6fb
Box SPC water from DLPOLY TEST17
2 2 420
17.20 0.000 0.000
0.000 17.20 0.000
0.000 0.000 17.20
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HW 3 1.000800 0.410000
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OW 49 16.000000 -0.820000
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OW 52 16.000000 -0.820000
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9.1406E+02 1.4829E+03 2.2188E+03
HW 381 1.000800 0.410000
-3.5143E-01 -5.0506E+00 -6.6769E+00
-1.2723E+01 -1.7444E+00 -4.6476E+00
3.6613E+03 -2.1520E+02 5.1544E+03
OW 382 16.000000 -0.820000
3.6055E+00 4.6444E+00 2.8487E+00
3.2123E+00 2.0271E+00 -2.1326E+00
-2.9308E+02 1.4524E+04 1.6872E+03
HW 383 1.000800 0.410000
3.9893E+00 3.9212E+00 3.4228E+00
-8.8789E+00 2.2995E+00 6.2934E+00
2.0284E+03 -9.2522E+03 2.7569E+02
HW 384 1.000800 0.410000
3.0612E+00 4.2357E+00 2.1162E+00
5.9087E+00 2.2022E+00 -4.2340E+00
-2.5403E+03 -8.7167E+03 -3.0310E+03
OW 385 16.000000 -0.820000
-8.6019E-01 -8.5882E+00 7.3077E+00
1.4303E+00 8.7698E+00 -1.8085E+00
4.1015E+02 -4.6150E+03 4.2759E+03
HW 386 1.000800 0.410000
-1.0088E+00 -7.7221E+00 6.8306E+00
-4.3963E+00 1.8026E+01 1.6810E+01
-1.9623E+02 5.2046E+03 -3.2306E+03
HW 387 1.000800 0.410000
6.4813E-02 8.5913E+00 7.6873E+00
-8.6707E-01 9.7373E+00 3.8355E+00
2.6195E+03 2.6933E+03 -2.3113E+03
OW 388 16.000000 -0.820000
5.5796E+00 -6.9835E+00 4.3122E+00
-1.5161E+00 -2.2306E-02 -4.9617E+00
6.8993E+03 9.9762E+03 7.0737E+03
HW 389 1.000800 0.410000
5.1724E+00 -7.2104E+00 3.4275E+00
3.9814E+00 -8.5021E+00 -5.3175E+00
-6.2087E+03 -5.8872E+03 -5.3639E+03
HW 390 1.000800 0.410000
5.8189E+00 -7.8256E+00 4.7954E+00
-1.7379E+01 4.3854E+00 1.0575E+01
-1.8297E+03 -3.8454E+03 -5.6702E+02
OW 391 16.000000 -0.820000
-1.3402E+00 -4.1046E+00 2.6360E+00
2.3927E+00 1.7831E+00 3.9859E+00
8.2992E+03 -6.3881E+03 9.0155E+03
HW 392 1.000800 0.410000
-1.9408E+00 -3.3579E+00 2.9220E+00
-2.9366E+01 -1.7833E+01 -1.1491E+01
-5.1306E+03 3.7714E+03 -1.0611E+03
HW 393 1.000800 0.410000
-1.2147E+00 -4.0710E+00 1.6445E+00
2.8840E+00 -1.2001E+01 3.5813E+00
-3.5920E+03 2.2117E+03 -8.3202E+03
OW 394 16.000000 -0.820000
4.4279E+00 7.0546E+00 -1.7240E+00
2.6287E+00 -2.2740E+00 -1.2955E+00
-1.5458E+04 8.3738E+03 -4.4090E+02
HW 395 1.000800 0.410000
4.6247E+00 6.7535E+00 -7.9089E-01
1.7507E+01 -4.3442E+00 -5.1017E+00
6.2221E+03 -1.0995E+03 2.7681E+03
HW 396 1.000800 0.410000
5.1155E+00 6.6819E+00 -2.3470E+00
2.5305E+00 1.3152E+01 -1.0631E+01
9.6327E+03 -4.5133E+03 -2.4950E+03
OW 397 16.000000 -0.820000
-4.6143E+00 5.6663E+00 -2.4655E+00
-3.9647E+00 8.8899E-01 -1.0630E-01
-3.1479E+03 -8.1365E+02 -2.3578E+03
HW 398 1.000800 0.410000
-4.2353E+00 5.6362E+00 -1.5406E+00
-3.3048E+00 -3.1018E+00 -5.0637E-01
2.2081E+03 -3.8602E+02 4.1172E+03
HW 399 1.000800 0.410000
-4.0948E+00 6.3179E+00 -3.0181E+00
-1.7116E-01 -1.6562E+00 4.5872E-01
7.1055E+02 1.0538E+03 4.2998E+02
OW 400 16.000000 -0.820000
-5.9513E+00 -3.8208E+00 -7.0577E+00
-3.1566E+00 -2.0783E+00 -8.9596E+00
1.5069E+03 -1.0608E+04 -3.1794E+03
HW 401 1.000800 0.410000
-5.3377E+00 -3.0325E+00 -7.0121E+00
5.6673E+00 -8.7509E+00 -1.2354E+01
-4.8341E+00 5.5766E+03 1.6459E+03
HW 402 1.000800 0.410000
-6.8936E+00 -3.5191E+00 -6.9123E+00
1.1021E+00 7.9396E+00 -2.1406E+00
-1.1471E+03 6.2834E+03 1.5781E+03
OW 403 16.000000 -0.820000
7.0122E-01 1.8240E+00 3.0215E+00
-1.4263E+00 -2.2069E+00 -5.4444E+00
-4.4229E+03 -1.1046E+04 -6.1541E+03
HW 404 1.000800 0.410000
1.2286E+00 2.4245E+00 2.4205E+00
2.6112E+00 4.1195E+00 4.4195E+00
3.4087E+03 5.5190E+03 -2.9337E+03
HW 405 1.000800 0.410000
9.5142E-01 2.0010E+00 3.9734E+00
-7.8002E+00 -1.2246E+01 -1.9015E+00
1.3164E+03 3.3552E+03 5.5787E+03
OW 406 16.000000 -0.820000
-5.7206E+00 4.0439E+00 -6.0688E+00
2.7721E+00 -2.6226E+00 -1.2285E+00
-3.4619E+03 -1.7137E+04 -5.9384E+03
HW 407 1.000800 0.410000
-5.9625E+00 4.2293E+00 -5.1164E+00
-1.2996E+01 1.0607E+01 -7.8105E+00
-2.2170E+03 7.1479E+03 7.2907E+03
HW 408 1.000800 0.410000
-5.1340E+00 4.7770E+00 -6.4130E+00
1.1342E+00 -2.8274E+00 -4.4560E+00
4.4879E+03 1.2242E+04 -9.8372E+02
OW 409 16.000000 -0.820000
2.8898E+00 -7.0126E-01 1.9703E+00
-3.4647E+00 -2.7908E+00 3.2353E+00
2.3628E+03 1.0059E+03 8.0604E+03
HW 410 1.000800 0.410000
2.4058E+00 -1.1429E+00 1.2148E+00
8.6748E+00 -1.9251E+00 -5.0479E+00
-1.2307E+03 -4.5077E+03 -5.6619E+03
HW 411 1.000800 0.410000
2.5153E+00 2.1432E-01 2.1168E+00
1.6255E+00 1.2422E+00 -8.9587E+00
-1.0920E+03 1.7860E+03 -7.7350E+02
OW 412 16.000000 -0.820000
6.7485E+00 2.2225E+00 5.7676E+00
7.6541E+00 -7.0551E-01 8.0170E-01
3.6413E+03 1.2442E+04 -7.5937E+03
HW 413 1.000800 0.410000
6.9401E+00 1.2412E+00 5.7467E+00
2.3318E+01 2.1407E+00 1.0819E+01
1.0574E+03 -1.0246E+04 4.5100E+03
HW 414 1.000800 0.410000
6.0386E+00 2.4096E+00 6.4465E+00
-3.5104E+00 -6.5316E+00 -9.2672E+00
-4.0187E+03 -1.2735E+03 4.6757E+03
OW 415 16.000000 -0.820000
-1.8638E+00 -5.9659E+00 6.5096E+00
7.2902E-01 1.6437E+00 5.7747E+00
6.6882E+03 -1.4763E+04 -5.4666E+02
HW 416 1.000800 0.410000
-2.5234E+00 -5.2357E+00 6.3312E+00
-6.0666E-01 3.4238E+00 1.8003E+01
-2.3457E+03 1.1786E+04 -2.1909E+03
HW 417 1.000800 0.410000
-1.3515E+00 -5.7568E+00 7.3425E+00
8.7002E+00 -5.4407E+00 2.6502E+00
1.1811E+03 4.0129E+03 3.7685E+03
OW 418 16.000000 -0.848627
2.7789E-01 4.3620E-01 2.8610E-01
2.4717E+00 8.9281E-01 -3.7253E+00
6.1493E+02 1.5618E+03 -3.0563E+03
HW 419 1.000800 0.435989
2.5448E-01 8.3586E-01 1.1675E+00
1.4269E+01 1.3161E+01 -6.9167E+00
-1.8149E+03 3.3791E+03 4.1189E+03
HW 420 1.000800 0.412638
7.2854E-01 -4.0994E-01 4.2570E-01
-2.1070E+01 -1.3854E+01 5.5212E+00
1.0636E+03 -4.6757E+03 -1.4206E+03
Data/PosForceNonPer.txt 0 → 100644
+ 421
− 0
View file @ 9835c6fb
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