From: 翁林岽 (wenglindong_at_yahoo.com.cn)
Date: Tue Apr 30 2013 - 20:50:17 CDT
Hi, NAMD users,
Recently, I ran some simulations on aqueous solutions with a heating protocol. I found that the VdW energy of one system (as told by the output file) decreased from a positive value to a negative one as the temperature went up. And the Elect energy of another system increased from negative to positive as T went up. Do these changes imply any specific meanings, such as from a total attraction interaction to repelling? What does a negative or positive VdW/Elect value mean?
Any suggestions would be really appreciated.
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