atila petrosian wrote:
Dear Justin
Header of file is as follow:
@ title "Donor properties"
@ xaxis label "Time (ps)"
@ yaxis label "Number"
@TYPE xy
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend "Nbound"
@ s1 legend "Nfree"
1.950e+04 18 185
1.950e+04 17 186
1.951e+04 19 184
1.951e+04 16 187
1.952e+04 18 185
1.952e+04 17 186
1.952e+04 16 187
1.953e+04 18 185
1.953e+04 18 185
What do Nbound and Nfree denote exactly?
From a quick look through the code (analyse_donor_props in gmx_hbond.c), it
would appear that Nbound = number of donors in H-bonds, Nfree = those that are not.
summation of Nbound and Nfree is constant. what is that (summation)?
The number of donors is constant, and they can only be classified as one of two
states: involved in an H-bond or not.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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