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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 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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# 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_URA)] = 12.3555 (+/- 8.7627) (1e-5 cm^2/s) |
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0 0 |
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0.25 0.0133805 |
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0.5 0.036392 |
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0.75 0.0579278 |
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1 0.0743596 |
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1.25 0.0966733 |
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1.5 0.112928 |
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1.75 0.146919 |
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2 0.181349 |
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2.25 0.206685 |
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2.5 0.223924 |
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2.75 0.245809 |
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3 0.259067 |
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3.25 0.270479 |
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3.5 0.277921 |
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3.75 0.291355 |
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4 0.295729 |
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4.25 0.307507 |
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4.5 0.322355 |
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4.75 0.352738 |
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5 0.400328
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