[gmx-users] Re: g_lie question

EGY mp.2egy at gmail.com
Fri Nov 18 19:23:47 CET 2011

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.

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

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