EGY wrote:
I see from the file that the units are in KJ/mol, which means my calculations
are really off. But regardless, I still don't understand what the value in
parentheses means, like (nan).
If anyone can decipher, please respond. Thank you for your time.
"nan" mean "not a number," indicating something has gone seriously wrong with
your calculation. Without more information, it's impossible to say what exactly
that problem is.
-Justin
2egy
On Nov 18, 2011, at 11:43 AM, EGY wrote:
I am trying to figure out how to use the g_lie tool in gromacs. I have the
dGbind value for the ligand-solvent interactions and for the protein-ligand
complex.
However, I cannot find in the manual what units these values are. I get the
following:
DGbind = 1953867.080 (0.664)
and
DGbind = 185147.449 (nan)
What does the parentheses mean and what is (nan)? And, what units are these in?
Any input would be greatly appreciated.
Thanks!
2egy
--
========================================
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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