[gmx-users] a question about potential energy

[taojinwuhan at sohu.com]

<p>Hi, all</p><p>I have found a problem that&nbsp;in my Md run the potential energy in every frame was about -9e+04 while the average potential energy of all was<br />-1.88e+02. What is wrong with it? Why are they so different? Can anybody tell me the reason? Thanks!</p><p>pS: the attachement is the md.log. You can clearly see that the average energy is so different with the energy in each frame in it.&nbsp;&nbsp;&nbsp;&nbsp; <br /></p><p>&nbsp;</p><p>Paul</p>
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