1g_lie(1)                  GROMACS suite, VERSION 4.5                  g_lie(1)
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NAME

6       g_lie - free energy estimate from linear combinations
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8       VERSION 4.5
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SYNOPSIS

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

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

21       -f ener.edr Input
22        Energy file
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24       -o lie.xvg Output
25        xvgr/xmgr file
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OTHER OPTIONS

29       -[no]hno
30        Print help info and quit
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32       -[no]versionno
33        Print version info and quit
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35       -nice int 19
36        Set the nicelevel
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38       -b time 0
39        First frame (ps) to read from trajectory
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41       -e time 0
42        Last frame (ps) to read from trajectory
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44       -dt time 0
45        Only use frame when t MOD dt = first time (ps)
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47       -[no]wno
48        View output xvg, xpm, eps and pdb files
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50       -xvg enum xmgrace
51        xvg plot formatting:  xmgrace,  xmgr or  none
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53       -Elj real 0
54        Lennard-Jones interaction between ligand and solvent
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56       -Eqq real 0
57        Coulomb interaction between ligand and solvent
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59       -Clj real 0.181
60        Factor in the LIE equation for Lennard-Jones component of energy
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62       -Cqq real 0.5
63        Factor in the LIE equation for Coulomb component of energy
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65       -ligand string none
66        Name of the ligand in the energy file
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SEE ALSO

70       gromacs(7)
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72       More   information  about  GROMACS  is  available  at  <http://www.gro‐
73       macs.org/>.
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77                                Thu 26 Aug 2010                       g_lie(1)