leila karami wrote:
Dear Justin
Thanks for your reply.
I know, with g_select, I obtain index groups that tell me which atoms
satisfy the given criteria and with trjorder, the coordinates of those
atoms are reordered such that they are listed in sequence in the new
trajectory. But g_select gives an output file (size.xvg) and trjorder
gives an output file (nshell.xvg). Both of these output files contain
number of atoms satisfy the given criteria. In my case these number are
not the same at the special frame. Why?
From g_select -h:
"With -os, calculates the number of positions in each selection for each
frame."
From trjorder -h:
"With option -nshell the number of molecules within a shell of radius -r
around the reference group are printed."
Thus the two output files should not be equivalent.
-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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