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NAME

       g_lie - free energy estimate from linear combinations

       VERSION 4.0.1

SYNOPSIS

       g_lie  -f ener.edr -o lie.xvg -[no]h -nice int -b time -e time -dt time
       -[no]w -[no]xvgr -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: edr ene

       -o lie.xvg Output
        xvgr/xmgr file

OTHER OPTIONS

       -[no]hno
        Print help 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

       -[no]xvgryes
        Add  specific  codes  (legends  etc.)  in the output xvg files for the
       xmgrace program

       -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/>.

                                Thu 16 Oct 2008                       g_lie(1)