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. 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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
