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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 Tue Jun 7 16:54:27 2022
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# Created by:
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# :-) GROMACS - gmx msd, 2020.6-Debian-2020.6-2 (-:
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#
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# Executable: /usr/bin/gmx
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# Data prefix: /usr
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# Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan
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# Command line:
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# gmx msd -f nvep.trr -s nvep.tpr -n AMK.ndx -o msd_AMK.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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# Getting the Right Output Means no Artefacts in Calculating Stuff
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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_AMK)] = 32.8258 (+/- 44.3559) (1e-5 cm^2/s)
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0 0
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0.25 0.0182079
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0.5 0.0447634
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0.75 0.0938226
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1 0.186926
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1.25 0.290412
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1.5 0.380256
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1.75 0.482862
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2 0.548567
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2.25 0.545967
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2.5 0.594994
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2.75 0.722441
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3 0.823862
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3.25 0.799209
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3.5 0.771951
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3.75 0.776383
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4 0.752131
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4.25 0.765308
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4.5 0.835394
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4.75 0.947002
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5 1.03603
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