太强悍了！eclipse 的这个公式delta G=-RTlnQ 有人看得懂吗？还有

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送交者: 克己明德于 2009-01-06, 19:00:41:

一句“这里不反应本身，其原因在于动力学因素，动力学势垒很大，所以并不发生反应，需要引发才能自发进行。”是什么意思？

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Ever had a college chemsitry course? (无内容) - habpi (0 bytes) 2009-01-06, 19:05:16 (291012)
- 公式中的Q是什么意思呢？ (无内容) - 克己明德 (0 bytes) 2009-01-06, 19:20:42 (291021)
  - 就是K吧，平衡常数 (无内容) - dlglucose (0 bytes) 2009-01-06, 20:15:01 (291049)
    - Q是反应商，不一定是平衡。K才是平衡常数。所以那个公式错了。 (无内容) - 三脚猫 (0 bytes) 2009-01-06, 20:29:17 (291053)
是不是学术界对物理化学课上讲的“可逆过程”有了新的定义 - 克己明德 (107 bytes) 2009-01-06, 19:04:34 (291010)
- 你不服? - 008 (139 bytes) 2009-01-06, 19:09:15 (291016)
  - Have you ever done a MD simulation? (无内容) - james_hussein_bond (0 bytes) 2009-01-06, 19:14:48 (291018)
    - 007你好, 我不知道什么是"MD simulation" - 008 (453 bytes) 2009-01-06, 19:23:06 (291022)
      - MD=molecular dynamics - james_hussein_bond (75 bytes) 2009-01-06, 19:31:04 (291025)
        
        你这么看就明白了 - 008 (469 bytes) 2009-01-06, 19:44:34 (291035)
        
        So you really haven't done a MD simulation. - james_hussein_bond (829 bytes) 2009-01-06, 19:54:48 (291042)
        
        What do you mean by "then reverse the simulation"? - wasguru (864 bytes) 2009-01-06, 21:20:47 (291082)
        
        行家一出手，便知有没有 (无内容) - ziren (0 bytes) 2009-01-06, 21:39:02 (291095)
        
        See this article - james_hussein_bond (626 bytes) 2009-01-06, 21:38:48 (291094)
        
        看到这句话了吗？ - wasguru (150 bytes) 2009-01-06, 21:47:31 (291096)
        
        Unfortunately, the page talking about bit-MD is not visible - wasguru (244 bytes) 2009-01-08, 12:02:54 (291714)
        
        Here is a book on google that has preview pages - james_hussein_bond (582 bytes) 2009-01-08, 06:58:11 (291677)
        
        I don't have access to full text (无内容) - wasguru (0 bytes) 2009-01-07, 21:34:36 (291592)
        
        If you simply used lattice MD, then that's true. - james_hussein_bond (226 bytes) 2009-01-07, 21:05:13 (291574)
        
        Confining particles on lattice grids simply means rounding coordinates off. - wasguru (86 bytes) 2009-01-07, 20:36:24 (291560)
        
        In the old days there used to be a method called lattice MD - james_hussein_bond (132 bytes) 2009-01-07, 20:29:28 (291558)
        
        Discretization of what? time, or coordinates? - wasguru (72 bytes) 2009-01-07, 16:25:33 (291500)
        
        According to them - james_hussein_bond (254 bytes) 2009-01-07, 16:10:21 (291489)
        
        All right. Yes, for LJ(6,12), you don't have to. - wasguru (741 bytes) 2009-01-07, 15:42:40 (291471)
        
        You never have to calculate square root if you use Leonard-Jones potential (无内容) - james_hussein_bond (0 bytes) 2009-01-07, 15:24:20 (291451)
        
        The problem is, bit-reversible does not mean the simulation is exact - wasguru (639 bytes) 2009-01-07, 14:50:17 (291417)
        
        Maybe not for you but evidently a lot of people (wink 008) - james_hussein_bond (130 bytes) 2009-01-07, 14:37:02 (291401)
        
        这样的point，还用的着他去费力气验证？ - wasguru (64 bytes) 2009-01-07, 12:54:46 (291308)
        
        That's the point (无内容) - james_hussein_bond (0 bytes) 2009-01-07, 05:40:17 (291168)
        
        你潜水的时间也太长久了. (无内容) - 鹏归 (0 bytes) 2009-01-06, 21:31:53 (291090)
        
        MD simulation是什么东西我都不知道 (无内容) - 008 (0 bytes) 2009-01-06, 21:11:56 (291076)

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