[gmx-users] g_lie

[Tivadar Orban]

Hi
I am having problems making g_lie to work.
What I did is:
1. ran a simulation of the ligand is solution
   1.1 in mdp file I set
   energygrps = ligand sol
   grompp -n index.ndx having groups ligand and sol
   1.2 g_energy and get the avarage of [Coul-SR Ligand-sol]
   1.3 g_energy and get the avarage of [LJ Ligand-sol]
   1.4 ran g_lie -f ener.edr -Elj avarage_[LJ Ligand-sol] -Eqq [Coul-SR
Ligand-sol]

2. ran a simulation of ligand+enzyme in solution
   1.1 in mdp file I set
   energygrps = ligand enzyme
   grompp -n index.ndx having groups ligand and enzyme
   1.2 g_energy and get the avarage of [Coul-SR Ligand-Enzyme]
   1.3 g_energy and get the avarage of [LJ Ligand-Enzyme]
   1.4 ran g_lie -f ener.edr -Elj avarage_[LJ Ligand-Enzyme] -Eqq
avarage_[Coul-SR Ligand-Enzyme]

I think that I am doing something wrong because g_lie gives me the following
output
(i.e. there are no energy terms for LJ and Coul.  DGbind has nan units):

Opened ener.edr as double precision energy file
Using the following energy terms:
LJ:
Coul:

Back Off! I just backed up lie.xvg to ./#lie.xvg.1#
Last frame read 1000
DGbind = 463.709 (nan)

Any idea what the problem is?

Regards,
Tivadar, Orban