From: namd_chcwaaa_at_yahoo.com.cn
Date: Fri Jan 04 2013 - 23:21:39 CST
Dear all,
In the ug, it wrote "The output will reflect the pressure profile averaged over all the steps since the last output".
I first outputed pressure profile every 10 steps and then outputed it every step. The simple arithmatic average of 10 outputs in the second run seems
not the same as that in the first run. I am confused about how the pressure profile was averaged ?
By the way, during pressure profile calculation, pressureprofileEwald calculates only the Ewald contribution to the pressure profile. The Ewald contribution
is the same as electrical static contribution or only the long-range part of the electrical static contribution ?
I would be greatly appreciated if anyone could give me some advice. Thank you.
2013-01-05
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