Advertisement
Not a member of Pastebin yet?
Sign Up,
it unlocks many cool features!
- ! PBE def2-SVP def2/J MD
- %md
- timestep 0.5_fs
- initvel 350_k
- thermostat berendsen 350_k timecon 10_fs
- dump position stride 1 filename "trajectory.xyz"
- run 200
- end
- * xyz -6 1
- H -6.65205 10.18650 -1.21644
- O -6.54505 9.70506 -0.40059
- P -5.10505 9.71907 0.00000
- O -4.88505 10.98364 0.73384
- O -4.31505 9.54253 -1.23964
- O -4.85505 8.47779 0.97140
- C -5.79505 8.23312 2.04668
- C -5.06505 7.66966 3.24661
- O -4.85505 6.23842 3.03695
- C -3.66505 8.22194 3.50796
- O -3.27505 8.07980 4.86816
- C -2.78505 7.33638 2.63741
- C -3.49505 5.99327 2.73198
- N -3.44505 5.19670 1.47840
- C -3.52505 5.64558 0.18388
- N -3.45505 4.69666 -0.69939
- C -3.30505 3.54947 0.05756
- C -3.17505 2.18810 -0.29393
- N -3.16505 1.74710 -1.54797
- N -3.05505 1.30089 0.70549
- C -3.06505 1.74081 1.95979
- N -3.18505 2.96924 2.41481
- C -3.30505 3.83454 1.39121
- H -6.28305 9.17807 2.32520
- H -6.55505 7.51298 1.71179
- H -5.68705 7.84545 4.13219
- H -3.03205 5.40839 3.54016
- H -2.75205 7.69903 1.59871
- H -1.76105 7.27747 3.03730
- H -3.59505 9.27909 3.20749
- H -3.63605 6.69758 -0.07655
- H -3.25505 2.41184 -2.32875
- H -3.06605 0.73914 -1.73859
- H -2.95805 0.97458 2.71897
- P -1.72507 8.17086 5.01918
- O -1.50507 8.80153 6.33724
- O -0.93507 8.72242 3.89505
- O -1.47507 6.59806 5.12256
- C -2.41507 5.78953 5.87240
- C -1.68507 4.64868 6.54718
- O -1.47507 3.58379 5.56681
- C -0.28507 4.95726 7.07337
- O 0.10493 4.07410 8.11801
- C 0.59493 4.71648 5.85609
- C -0.11507 3.55348 5.17763
- N -0.06507 3.60088 3.69235
- C 0.08493 2.40139 3.00409
- O 0.17493 1.34735 3.65053
- N 0.13493 2.56406 1.50358
- C 0.03493 3.58038 0.98156
- N 0.08493 3.54768 -0.34301
- C -0.11507 4.82845 1.66347
- C -0.16507 4.78033 3.02146
- H -2.90507 6.41274 6.63406
- H -3.17407 5.38183 5.18854
- H -2.30707 4.29506 7.37791
- H 0.34793 2.61465 5.51495
- H 0.62693 5.60124 5.20216
- H 1.61893 4.44203 6.15245
- H -0.21507 5.99991 7.42067
- H -0.28707 5.70279 3.58609
- H -0.18507 5.77079 1.12204
- H 0.20293 2.64788 -0.83133
- H 0.00593 4.42086 -0.88234
- P 1.65491 4.06426 8.29409
- O 1.87491 3.84315 9.73934
- O 2.44491 5.15372 7.67686
- O 1.90491 2.70652 7.49350
- C 0.96491 1.61619 7.65859
- C 1.69491 0.29335 7.57246
- O 1.90491 -0.03438 6.16356
- C 3.09491 0.25183 8.18205
- O 3.48491 -1.06627 8.54667
- C 3.97491 0.73867 7.03965
- C 3.26491 0.15994 5.82394
- N 3.31491 1.03585 4.62444
- C 3.23491 2.40488 4.56935
- N 3.30491 2.88042 3.36334
- C 3.45491 1.75667 2.57199
- C 3.58491 1.58650 1.17631
- N 3.59491 2.59274 0.30764
- N 3.70491 0.33203 0.71556
- C 3.69491 -0.67484 1.58332
- N 3.57491 -0.64961 2.89307
- C 3.45491 0.61936 3.32459
- H 0.47691 1.70214 8.63997
- H 0.20491 1.66483 6.86588
- H 1.07291 -0.46680 8.05964
- H 3.72791 -0.80605 5.57475
- H 4.00791 1.83806 6.99775
- H 4.99891 0.34490 7.13091
- H 3.16491 0.91775 9.05635
- H 3.12391 3.03165 5.45348
- H 3.50491 3.56240 0.64118
- H 3.69391 2.40194 -0.70028
- H 3.80191 -1.66147 1.14742
- H 3.35391 -1.65543 7.80096
- H 7.37591 0.14948 -9.48810
- O 7.25591 -0.49869 -8.80744
- P 5.81491 -0.89471 -8.74558
- O 5.59491 -1.85656 -9.84553
- O 5.02491 0.35587 -8.80835
- O 5.56491 -1.61083 -7.34146
- C 6.50491 -2.61986 -6.89326
- C 5.77491 -3.69065 -6.11233
- O 5.56491 -3.21028 -4.74692
- C 4.37491 -4.05169 -6.60277
- O 3.98491 -5.36072 -6.20452
- C 3.49491 -3.02838 -5.90097
- C 4.20491 -2.86404 -4.56466
- N 4.15491 -1.48130 -4.02266
- C 4.00491 -1.33968 -2.65940
- O 3.91491 -2.29182 -1.90632
- N 3.96491 -0.03863 -2.20250
- C 4.05491 1.10231 -2.96453
- O 4.00491 2.22150 -2.44079
- C 4.20491 0.85984 -4.37871
- C 4.31491 2.07456 -5.24860
- C 4.25491 -0.39839 -4.86232
- H 6.99591 -3.07410 -7.76742
- H 7.26491 -2.15293 -6.24961
- H 6.39791 -4.59284 -6.11462
- H 3.74291 -3.54446 -3.83536
- H 3.46391 -2.07843 -6.45566
- H 2.47191 -3.40896 -5.76584
- H 4.30591 -3.95926 -7.69780
- H 4.37691 -0.55754 -5.93263
- H 3.34691 2.27039 -5.73268
- H 5.08391 1.90777 -6.01752
- H 4.59591 2.94250 -4.63233
- H 3.85991 0.08744 -1.21599
- P 2.43493 -5.52522 -6.26616
- O 2.21493 -6.93956 -6.63315
- O 1.64493 -4.52730 -7.02250
- O 2.18493 -5.32593 -4.70261
- C 3.12493 -5.90890 -3.76487
- C 2.39493 -6.35197 -2.51546
- O 2.18493 -5.18590 -1.65791
- C 0.99493 -6.92477 -2.72536
- O 0.60493 -7.78378 -1.65085
- C 0.11493 -5.68664 -2.71429
- C 0.82493 -4.79812 -1.70265
- N 0.77493 -3.35027 -2.03390
- C 0.85493 -2.73408 -3.26779
- N 0.77493 -1.42951 -3.21794
- C 0.63493 -1.14986 -1.85811
- C 0.50493 0.08922 -1.18791
- O 0.48493 1.22583 -1.65844
- N 0.38493 -0.08871 0.20095
- C 0.38493 -1.30820 0.84860
- N 0.25493 -1.27025 2.17635
- N 0.51493 -2.47372 0.21762
- C 0.63493 -2.32380 -1.12872
- H 3.61393 -6.77664 -4.23125
- H 3.88593 -5.16050 -3.49612
- H 3.01793 -7.09869 -2.00913
- H 0.36293 -4.95050 -0.71674
- H 0.08293 -5.21415 -3.70785
- H -0.90807 -5.92593 -2.38853
- H 0.92593 -7.46886 -3.67493
- H 0.97493 -3.28625 -4.19979
- H 0.29293 0.73194 0.76412
- H 0.25593 -2.14523 2.72035
- H 0.15493 -0.36420 2.65862
- P -0.94505 -7.95442 -1.60911
- O -1.16505 -9.32973 -1.11561
- O -1.73505 -7.55596 -2.79617
- O -1.19505 -6.90898 -0.42951
- C -0.25505 -6.86041 0.67351
- C -0.98505 -6.52467 1.95559
- O -1.19505 -5.07814 2.00726
- C -2.38505 -7.11311 2.11250
- O -2.77505 -7.22063 3.47653
- C -3.26505 -6.08597 1.41631
- C -2.55505 -4.78199 1.75155
- N -2.60505 -3.77229 0.66241
- C -2.75505 -2.45152 1.02863
- O -2.84505 -2.09835 2.19009
- N -2.79505 -1.55087 -0.01556
- C -2.70505 -1.84340 -1.35603
- O -2.75505 -0.94697 -2.20651
- C -2.55505 -3.24840 -1.64698
- C -2.44505 -3.61437 -3.09553
- C -2.50505 -4.15827 -0.65241
- H 0.23595 -7.84010 0.77698
- H 0.50495 -6.09066 0.47401
- H -0.36205 -6.85641 2.79458
- H -3.01705 -4.35168 2.65138
- H -3.29605 -6.25525 0.32938
- H -4.28805 -6.09922 1.81996
- H -2.45405 -8.09867 1.62639
- H -2.38305 -5.21274 -0.89529
- H -3.41305 -3.99345 -3.45468
- H -1.67605 -4.39108 -3.22119
- H -2.16405 -2.72361 -3.67833
- H -2.90005 -0.58650 0.22750
- H -3.49205 -7.85415 3.55694
- *
Advertisement
Add Comment
Please, Sign In to add comment
Advertisement
