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41 lines
1.2 KiB
41 lines
1.2 KiB
# 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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