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MMTSB/CTBP Summer Workshop<br />
Result of MSD calculation<br />
”pept500.msd”<br />
time (ps) MSD (Å 2 )<br />
0.00000E+00 0.00000E+00<br />
0.50000E+01 0.16341E+02<br />
0.10000E+02 0.32182E+02<br />
0.15000E+02 0.47965E+02<br />
0.20000E+02 0.63677E+02<br />
0.25000E+02 0.79330E+02<br />
0.30000E+02 0.94947E+02<br />
0.35000E+02 0.11055E+03<br />
0.40000E+02 0.12612E+03<br />
0.45000E+02 0.14158E+03<br />
]<br />
MSD [Å 2<br />
300<br />
250<br />
200<br />
150<br />
100<br />
50<br />
0<br />
0 20 40 60 80 100<br />
Time [ps]<br />
D=( MSD(45)-MSD(5) )/(6* (45-5) )=<br />
(140-16)/240=0.53 [Å 2 /ps]=5.3 10 -9 [m 2 /s]<br />
© Lennart Nilsson , 2006.
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