VMD-L Mailing List
From: Adrain Koh (kohsj_at_ihpc.a-star.edu.sg)
Date: Tue Nov 09 2004 - 21:43:52 CST
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Dear Sir,
With reference to a message posted earlier, I've attached a .txt
trajectory file for conversion. I have referred to the website
suggested but do not have an idea how to create an equivalent .xyz
trajectory file. Seeking some advice from you. Thanks!
Adrian.
! Copyright Comments
!
# Simulated by : CSM_at_IHPC.Singapore
# Date : Wed Nov 3 12:30:50 2004
#
# Model Name : Platium Nanowire
# Number of Atoms : 360
# Task : Simulated Stretching
!
! ===========================
! Frame 0000
! ===========================
!
! Mom & Angular mom: -.22E-16 -.41E-16 .20E-17 -.23E-13 .24E-13 -.16E-13
! Center: -.8388352E-16 .3898116E-15 14.76533
! Peng,Keng,TOTeng: .0000000E+00 6.463764 6.463764
! tempr,rms_dis: 50.00000 .0000000E+00
! fmax,frms: .0000000E+00 .0000000E+00
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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! ===========================
! Frame 0001
! ===========================
!
! Mom & Angular mom: .74E-16 -.82E-16 .96E-16 -6.4 -3.1 -.18E-04
! Center: .2166168E-14 -.2074883E-14 14.76533
! Peng,Keng,TOTeng: -5562.648 9.409716 -5553.238
! tempr,rms_dis: 72.78821 .1221517
! fmax,frms: 27.78691 13.89763
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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! ===========================
! Frame 0002
! ===========================
!
! Mom & Angular mom: .23E-15 -.96E-18 -.20E-16 4.0 39. .22E-04
! Center: .7975102E-14 -.2639864E-14 14.76533
! Peng,Keng,TOTeng: -5564.093 7.057164 -5557.036
! tempr,rms_dis: 54.59021 .1251000
! fmax,frms: 24.84562 11.65534
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0003
! ===========================
!
! Mom & Angular mom: .32E-15 -.65E-16 -.13E-15 12. 35. .15E-04
! Center: .1702465E-13 -.3355341E-14 14.76533
! Peng,Keng,TOTeng: -5563.404 6.683817 -5556.720
! tempr,rms_dis: 51.70220 .1539692
! fmax,frms: 25.18077 10.85436
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0004
! ===========================
!
! Mom & Angular mom: .35E-15 -.92E-16 -.20E-15 44. 15. -.14E-04
! Center: .2566712E-13 -.6264125E-14 14.76533
! Peng,Keng,TOTeng: -5562.257 6.616625 -5555.641
! tempr,rms_dis: 51.18244 .1747587
! fmax,frms: 24.24795 11.02612
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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! ===========================
! Frame 0005
! ===========================
!
! Mom & Angular mom: .22E-15 -.12E-16 -.21E-15 18. -34. -.11E-04
! Center: .3598356E-13 -.8714017E-14 14.76533
! Peng,Keng,TOTeng: -5560.898 6.635959 -5554.262
! tempr,rms_dis: 51.33200 .2011078
! fmax,frms: 24.81528 11.41766
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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! ===========================
! Frame 0006
! ===========================
!
! Mom & Angular mom: .33E-15 .95E-17 -.18E-15 2.0 -16. .22E-04
! Center: .4360709E-13 -.9515845E-14 14.76533
! Peng,Keng,TOTeng: -5559.386 6.666873 -5552.720
! tempr,rms_dis: 51.57113 .2266835
! fmax,frms: 26.85817 11.62378
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0007
! ===========================
!
! Mom & Angular mom: .13E-15 -.52E-16 -.16E-15 17. 14. -.40E-04
! Center: .5081737E-13 -.1119845E-13 14.76533
! Peng,Keng,TOTeng: -5557.804 6.661886 -5551.142
! tempr,rms_dis: 51.53256 .2399422
! fmax,frms: 25.14867 11.47719
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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! ===========================
! Frame 0008
! ===========================
!
! Mom & Angular mom: .50E-16 .34E-16 -.13E-15 -36. 9.6 .70E-05
! Center: .5349301E-13 -.1407516E-13 14.76533
! Peng,Keng,TOTeng: -5555.960 6.688516 -5549.271
! tempr,rms_dis: 51.73856 .2722620
! fmax,frms: 25.75021 11.57552
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0009
! ===========================
!
! Mom & Angular mom: .42E-16 .10E-15 .20E-16 -30. 15. -.16E-04
! Center: .5456623E-13 -.1167955E-13 14.76533
! Peng,Keng,TOTeng: -5554.027 6.656682 -5547.370
! tempr,rms_dis: 51.49230 .3001075
! fmax,frms: 24.85368 11.37413
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0010
! ===========================
!
! Mom & Angular mom: -.11E-15 .43E-16 .16E-15 29. 13. .24E-04
! Center: .5352262E-13 -.9261727E-14 14.76533
! Peng,Keng,TOTeng: -5551.911 6.621444 -5545.289
! tempr,rms_dis: 51.21972 .3370069
! fmax,frms: 24.09710 12.02022
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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! ===========================
! Frame 0011
! ===========================
!
! Mom & Angular mom: -.10E-15 .13E-15 .16E-15 -.67 3.6 -.68E-05
! Center: .5003158E-13 -.4825769E-14 14.76533
! Peng,Keng,TOTeng: -5549.714 6.626524 -5543.088
! tempr,rms_dis: 51.25902 .3822342
! fmax,frms: 25.77507 11.41168
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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!
! ===========================
! Frame 0012
! ===========================
!
! Mom & Angular mom: -.82E-16 .21E-15 .17E-16 15. 14. -.28E-04
! Center: .4505902E-13 .5427757E-16 14.76533
! Peng,Keng,TOTeng: -5547.383 6.667220 -5540.716
! tempr,rms_dis: 51.57382 .4374838
! fmax,frms: 24.60325 11.69678
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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!
! ===========================
! Frame 0013
! ===========================
!
! Mom & Angular mom: -.64E-16 .21E-15 .17E-15 9.4 63. .17E-04
! Center: .4577326E-13 .5773160E-14 14.76533
! Peng,Keng,TOTeng: -5544.937 6.674644 -5538.262
! tempr,rms_dis: 51.63125 .4883286
! fmax,frms: 26.22497 11.17574
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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!
! ===========================
! Frame 0014
! ===========================
!
! Mom & Angular mom: .70E-16 .25E-15 .24E-15 20. 28. .68E-05
! Center: .4711170E-13 .1068035E-13 14.76533
! Peng,Keng,TOTeng: -5542.253 6.670418 -5535.583
! tempr,rms_dis: 51.59856 .5310720
! fmax,frms: 23.09523 10.82665
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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!
! ===========================
! Frame 0015
! ===========================
!
! Mom & Angular mom: .77E-16 .46E-15 .22E-15 32. 24. -.37E-04
! Center: .4687362E-13 .2031461E-13 14.76533
! Peng,Keng,TOTeng: -5539.474 6.622629 -5532.851
! tempr,rms_dis: 51.22889 .5618693
! fmax,frms: 24.56372 11.44791
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0016
! ===========================
!
! Mom & Angular mom: .45E-17 .32E-15 .12E-15 11. -18. -.47E-04
! Center: .4864134E-13 .3167096E-13 14.76533
! Peng,Keng,TOTeng: -5536.564 6.622198 -5529.942
! tempr,rms_dis: 51.22555 .5827231
! fmax,frms: 21.48389 11.13859
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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! ===========================
! Frame 0017
! ===========================
!
! Mom & Angular mom: -.25E-16 .31E-15 .11E-15 -9.0 59. -.12E-04
! Center: .4840942E-13 .4058729E-13 14.76533
! Peng,Keng,TOTeng: -5533.532 6.598014 -5526.934
! tempr,rms_dis: 51.03848 .6132178
! fmax,frms: 26.37821 11.85567
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0018
! ===========================
!
! Mom & Angular mom: -.11E-16 .26E-15 -.15E-15 -18. -1.2 -.29E-04
! Center: .4865984E-13 .4922235E-13 14.76533
! Peng,Keng,TOTeng: -5530.406 6.608328 -5523.797
! tempr,rms_dis: 51.11827 .6480576
! fmax,frms: 30.19029 11.43750
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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!
! ===========================
! Frame 0019
! ===========================
!
! Mom & Angular mom: .77E-16 .26E-15 -.20E-15 10.0 -24. -.11E-04
! Center: .5168705E-13 .5693964E-13 14.76533
! Peng,Keng,TOTeng: -5527.166 6.588738 -5520.577
! tempr,rms_dis: 50.96673 .6968100
! fmax,frms: 25.61081 11.68902
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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!
! ===========================
! Frame 0020
! ===========================
!
! Mom & Angular mom: -.15E-15 .28E-15 -.13E-15 -2.8 33. -.26E-04
! Center: .5142800E-13 .6730665E-13 14.76533
! Peng,Keng,TOTeng: -5523.790 6.602149 -5517.188
! tempr,rms_dis: 51.07047 .7394647
! fmax,frms: 27.40732 11.91640
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0021
! ===========================
!
! Mom & Angular mom: -.59E-16 .30E-15 .11E-15 61. -13. .79E-05
! Center: .4910763E-13 .7787598E-13 14.76533
! Peng,Keng,TOTeng: -5535.357 10.10290 -5525.254
! tempr,rms_dis: 78.15031 1.214228
! fmax,frms: 30.69093 14.83240
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
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!
! ===========================
! Frame 0022
! ===========================
!
! Mom & Angular mom: .51E-16 .12E-15 .30E-16 94. 86. .37E-04
! Center: .4698464E-13 .8672816E-13 14.76533
! Peng,Keng,TOTeng: -5540.689 8.497333 -5532.191
! tempr,rms_dis: 65.73053 1.360512
! fmax,frms: 30.59106 12.99469
!
TITLE = "XYZ"
VARIABLES = "X" "Y" "Z" "VMAG"
ZONE T="MOLECULAR",I= 360 F=POINT
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