[gmx-users] Re: g_lie question

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 18 20:30:53 CET 2011

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.


> 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
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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