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41 lines
1.2 KiB
41 lines
1.2 KiB
# 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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