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Full Discussion: The 500 Mile Email
The Lounge War Stories The 500 Mile Email Post 302895831 by blackrageous on Wednesday 2nd of April 2014 04:55:46 PM
Old 04-02-2014
Reminds me of something Richard Feynman said about having too many different units to express the same thing....in this case he was talking about energy.
 

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g_lie(1)					 GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c					  g_lie(1)

NAME
g_lie - free energy estimate from linear combinations VERSION 4.5.4-dev-20110404-bc5695c 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 4 Apr 2011 g_lie(1)
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