计算msd用python如何计算求大神指教

每个坐标间隔是100
文件格式如下

Fix print output for fix h2o_xyz

100.183946093635 99.5125856434012 10.0516091181411
100.19147689347 99.5042611337063 9.98971345403643
100.197660414381 99.4964746008606 9.93538348162053
100.203935472568 99.4887586309965 9.901711198779
100.209919931384 99.4804991318377 9.88429231352317
100.215375262199 99.4741883499902 9.84708165338194
100.222137477551 99.4653478730161 9.81017584446091
100.227562574298 99.4594512385131 9.77879410251093
100.232647933948 99.4522309750825 9.74770333757042
100.23902393227 99.4445440500571 9.71706405806994
100.244266878497 99.4370973347812 9.68792187952624
100.249508205166 99.4309145984132 9.65696278355581
100.25602981834 99.4239994267385 9.63399797393647
100.261459957074 99.4183905392105 9.64140185116693
100.267702589957 99.4116776729697 9.62777308446036
100.27314761837 99.4053535136368 9.60800224977427
100.278609100436 99.3983701736292 9.60038510576811
100.284679194275 99.3921438395728 9.57664363777855
100.290531699835 99.385212161103 9.5485065876442
100.296585863369 99.3781067634571 9.52967576748448
100.301328430455 99.3724723704367 9.52405561525464
100.306365626922 99.365327280227 9.51041448755679
100.309548288896 99.3589311230474 9.51586475765635
100.313886518573 99.3515673985413 9.49987254837465
100.319046713331 99.3439006349953 9.50137155556492
100.323617578256 99.3366839994867 9.4741079170938
100.329414123529 99.3300485856529 9.45774849773578
100.333640258386 99.3226246431661 9.43768045339357
100.338222228564 99.3146280787264 9.41963392043487
100.342947529547 99.3064446833289 9.4045965595577
100.347113426428 99.298018786929 9.38385186527151
100.350646577309 99.2900383751607 9.38630981521824
100.356628780531 99.2815051361312 9.39917233437588
100.360896951731 99.2720736156602 9.40708600099154
100.365892944146 99.2631935662038 9.3971178313255
100.371165058767 99.2544210866929 9.36375233689268
100.376313525889 99.2456755671994 9.3314058825615
100.382593779086 99.2360383537617 9.29029134303365
100.38892224209 99.2271654183304 9.23988026426517
100.395743146406 99.2174367343097 9.20271113289746
100.402032998127 99.2095214137701 9.19081907312938
100.408486772824 99.2013127423098 9.18154224158229
100.412831284177 99.1913592023387 9.15544597450914
100.416324541155 99.184793392749 9.09956506435354
100.420364308387 99.176332126622 9.03759639558136
100.422648390652 99.1681303259744 8.9615821714376
100.425858453198 99.1590439760598 8.91724992989778
100.428649742025 99.1500199365101 8.88019534628243
100.43202401136 99.1412935858 8.83445685331881
100.434725704685 99.1333082240929 8.77575444157528
100.437051693857 99.1222208519061 8.73047364583495
100.439337558092 99.110308382196 8.70152567351451
100.440927019942 99.1008392597949 8.63878727100114
100.44360987334 99.0899098011234 8.59145646544975
100.445343925034 99.0776480125273 8.53461748762302
100.44860598878 99.0653764489344 8.47735147742123
100.45314670534 99.053106764153 8.41994247157446
100.457131618817 99.0408131671064 8.34761450557399
100.458237356957 99.0295354116063 8.28350485033029
100.460357507088 99.0202284006417 8.21415611743667
100.460501989147 99.0122625698109 8.12080047575674
100.461285327038 99.0034391416814 8.05416245493708
100.462050141159 98.9961533069658 8.02383138154595
100.46318155953 98.9874139173862 7.98630071818759
100.463434655868 98.978927998402 7.94689527155221
100.463001389319 98.96957859922 7.91377895434397
100.461263128677 98.9607005474174 7.88592155465756
100.459580867605 98.952425019729 7.8851624393367
100.458059216016 98.9440900183293 7.85422376628864
100.455961840675 98.9333187782726 7.81724424763364
100.454343677737 98.9264097012193 7.79249874579699
100.452734724589 98.9176056293398 7.73979175330271
100.449079827604 98.9074308167308 7.67537354549053
100.444573642729 98.8978766487968 7.60878116346645
100.438662846193 98.8878830537347 7.54790794314
100.433590856829 98.8768094657634 7.50112371255566
100.428325297621 98.8664522023678 7.4372616918837
100.422190276254 98.8559168390367 7.39215293016293
100.413237137219 98.846194642451 7.37289092347086
100.403510720178 98.8367999999413 7.38635030795661
100.391363846927 98.8292482826295 7.41834866463772
100.380575237429 98.8186143603693 7.44094363123404
100.367926818058 98.8126248722583 7.45900165224087
100.35634523046 98.804108386298 7.48664032589797
100.344324550681 98.7950282188621 7.53156046057143
100.328791010849 98.7884090251272 7.60399561120257
100.3144462644 98.7826597837316 7.66234894108334
100.298286221681 98.7782258518105 7.70637211909382
100.280805657892 98.7732321245248 7.72846693897244
100.261985520055 98.766430457173 7.74890905903764
100.241456404984 98.7601175658435 7.76730860235341
100.222340780531 98.7513337539732 7.77247509733083
100.201074510323 98.7429985174124 7.74601405218911
100.181218124841 98.7349228783846 7.70866593224154
100.15973747945 98.7266889158679 7.67358566494322
100.139219779555 98.7158244439308 7.6562033250183
100.117422974868 98.7059391450334 7.61473433762504
100.096245889996 98.6941215971327 7.57498751317026
100.076798127797 98.6828746353327 7.54533339771674
100.057541241396 98.6717056018875 7.51209604750513
100.037414170283 98.6585725552552 7.46189802720497
100.014841034904 98.6453542759307 7.43338407972811
99.9933910570468 98.628772945376 7.42769129283286
99.9697906617536 98.6133624628014 7.43234686577817
99.9464463352309 98.5968264933269 7.44694987335423
99.9223843031419 98.5800800015825 7.45620722762625
99.8974042762569 98.562249018344 7.47012960306453
99.8718800086107 98.5419862429689 7.50397608157009
99.8458073007147 98.5228358659847 7.53131801184616
99.8205300467448 98.500655696482 7.56610863182692
99.7937047943166 98.4791948382194 7.5850722338293
99.7673976874089 98.4552700880666 7.59793726133365
99.7405993403103 98.4323780274726 7.58490865397917
99.7153930128603 98.4081676615113 7.5574289913473
99.6889704859476 98.3861156242036 7.53397167147342
99.6629794828102 98.363536358719 7.49414035708283
99.6370996296592 98.3409853935478 7.47654609470184
99.6100204734344 98.3201826355652 7.43588637978198
99.5841170176908 98.2965916512429 7.41358808409687
99.5560288425732 98.2739235711558 7.40729620406833
99.5282412931284 98.2505954112726 7.40505011033766
99.4982842092258 98.2279424750221 7.39770200574331
99.468362811675 98.2029205719781 7.40268089881702
99.4376329004594 98.177559056695 7.3972101314989
99.405012151042 98.149596012584 7.37557948911055
99.3730361611138 98.1215028781623 7.34718814458205
99.3390851964295 98.0942319902171 7.31284788716366
99.3048857046324 98.0652446799354 7.29929191434208
99.2697621134299 98.0369666953067 7.28535443592915
99.2331307962229 98.0100068718595 7.24557904224835
99.1948355494814 97.9855102380159 7.21016675683452
99.157059602497 97.9610389398938 7.18272434916265
99.1212686045382 97.9370329905875 7.18549797854065
99.0858609879028 97.9169539260314 7.17816806765722
99.0517194285121 97.8996331100296 7.19207251769851
99.0172095124239 97.8839236360077 7.19645650777075
98.9863380145618 97.869004867333 7.19598190349787
98.9542661767201 97.8571278187432 7.19040645789341
98.9240378063663 97.8431208493477 7.20039774782023
用的是D=(dr)^2/t

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