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Originally posted by cg³Â at 2010-11-08 21:36:27:
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Dynamics Summary
________________

                            Initial        Final      Average    Std. Dev.
                            -------        -----      -------    ---------  

Tot. energy (kcal/mol)       47.911       42.385       47.731        3.639
Pot. energy (kcal/mol)        9.733        5.527        9.468        3.816
Kin. energy (kcal/mol)       38.178       36.857       38.263        3.700
Temperature (K)             298.000      287.691      298.663       28.878
Pressure (GPa)             1.753138     0.107987    -0.014596     0.623124
Volume (A^3)                754.789      754.789      754.789        0.000
Density (gm/cm^3)            0.9003       0.9003       0.9003       0.0000

Time used by 5000 steps is 0 hours 0 mins 16.33 secs (0.003 secs per step)

dynamicÍêÁËÊÇÕâÑùµÄÒ»¸ö½á¹û£¬ÊÇ¿´ÄǸöAverage Tot. energyÂð£¿
4Â¥2010-11-09 09:59:42
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5Â¥2010-11-09 11:07:17
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Originally posted by cg³Â at 2010-11-09 11:07:17:
ÎÒ²»ÊÇÓÃÕâ¸öÄÜÁ¿  ÊÇÓÃdynamic stepup ÀïµÄenergy µãcalculate  

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