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42 lines
1.2 KiB
42 lines
1.2 KiB
2 years ago
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# This file was created Thu Apr 28 23:06:14 2022
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# Created by:
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# :-) GROMACS - gmx msd, 2021.3 (-:
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#
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# Executable: /home/adit/opt/gromacs-2021.3/build/bin/gmx
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# Data prefix: /home/adit/opt/gromacs-2021.3 (source tree)
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# Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan
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# Command line:
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# gmx msd -f nvep.trr -s nvep.tpr -n URA.ndx -o msd_URA.xvg
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# gmx msd is part of G R O M A C S:
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#
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# GROtesk MACabre and Sinister
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#
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@ title "Mean Square Displacement"
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@ xaxis label "Time (ps)"
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@ yaxis label "MSD (nm\S2\N)"
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@TYPE xy
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# MSD gathered over 5 ps with 1 restarts
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# Diffusion constants fitted from time 0.5 to 4.5 ps
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# D[(resname_URA)] = 3.9640 (+/- 3.7993) (1e-5 cm^2/s)
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0 0
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0.25 0.00908764
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0.5 0.0186648
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0.75 0.0266412
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1 0.0334288
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1.25 0.0384099
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1.5 0.0487507
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1.75 0.063285
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2 0.0724394
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2.25 0.0743349
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2.5 0.082415
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2.75 0.0883465
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3 0.101314
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3.25 0.103967
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3.5 0.109389
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3.75 0.110158
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4 0.102565
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4.25 0.101962
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4.5 0.104766
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4.75 0.114225
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5 0.132007
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