NAME

       g_lie - free energy estimate from linear combinations

       VERSION 4.6.5

SYNOPSIS

       g_lie -f ener.edr -o lie.xvg -[no]h -[no]version -nice int -b time -e time -dt time -[no]w
       -xvg enum -Elj real -Eqq real -Clj real -Cqq real -ligand string

DESCRIPTION

        g_lie computes a free energy estimate based on an energy  analysis  from.  One  needs  an
       energy file with the following components: Coul (A-B) LJ-SR (A-B) etc.

FILES

       -f ener.edr Input
        Energy file

       -o lie.xvg Output
        xvgr/xmgr file

OTHER OPTIONS

       -[no]hno
        Print help info and quit

       -[no]versionno
        Print version info and quit

       -nice int 19
        Set the nicelevel

       -b time 0
        First frame (ps) to read from trajectory

       -e time 0
        Last frame (ps) to read from trajectory

       -dt time 0
        Only use frame when t MOD dt = first time (ps)

       -[no]wno
        View output  .xvg,  .xpm,  .eps and  .pdb files

       -xvg enum xmgrace
        xvg plot formatting:  xmgrace,  xmgr or  none

       -Elj real 0
        Lennard-Jones interaction between ligand and solvent

       -Eqq real 0
        Coulomb interaction between ligand and solvent

       -Clj real 0.181
        Factor in the LIE equation for Lennard-Jones component of energy

       -Cqq real 0.5
        Factor in the LIE equation for Coulomb component of energy

       -ligand string none
        Name of the ligand in the energy file

SEE ALSO

       gromacs(7)

       More information about GROMACS is available at <http://www.gromacs.org/>.

                                          Mon 2 Dec 2013                                 g_lie(1)