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[ÇóÖú] DL_POLY ¼ÆËã ×ÔÀ©É¢ÏµÊý

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ÒÔÏÂÊÇÎÒдµÄCONTROL Îļþ¡£Çó¸ßÊÖ°ïæ¿´Ò»ÏÂÈç´ËÉèÖÃÊÇ·ñºÏÀí¡£HISTORYµÄ¿ØÖƲÎÊý  traj           101  1000  2       ÊÇ·ñ¿ÉÒÔ£¿


Title MSD_self_diffusion

integrator velocity verlet
temperature       303.0
ensemble nvt evans

steps               2000000
equilibration       500000
multiple step         1
scale                 1
print               500
stack               500
stats              1000
traj           101 1000 2      
timestep          0.001 ps
cutoff           12.000
delr width       0.1000
ewald precision  1.0E-6

job time         100000000.0
close time       10000000.00

finish
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