[gmx-users] LIE again ..
ssomani at bii.a-star.edu.sg
Fri Jul 8 09:19:22 CEST 2005
I am trying to understand the way g_lie is implemented in gmx (3.2.1).
/* And now the great LIE formula: */
$ g_lie -f myener.edr -Elj 0 -Eqq 0 -Clj 0 -Cqq 1 -ligand
to set fac_qq=1 , lie_lj=lie_qq=fac_lj=0
in order to extract the total Coulombic interaction (qq_tot) of
" DGbind = -45.825 (32.233) "
and a list of interaction terms that were used:
" Coul: Coul-SR:Protein-myligand Coul-LR:Protein-myligand ...
now i tried to extract each of these components using g_energy expecting
the sum of average-of-each-component would be = DGbind above but the
value i get is <1kJ !
why this disparity ? does g_lie use different energies ?
Computational Biology Group
More information about the gromacs.org_gmx-users