man g_lie (Commandes) - g_lie VERSION 3.3_beta_20050823
NAME
g_lie VERSION 3.3_beta_20050823
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 Generic energy: edr ene
-o lie.xvg Output xvgr/xmgr file
OTHER OPTIONS
-[no]h no 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]w no View output xvg, xpm, eps and pdb files
-[no]xvgr yes 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