g_lie

Main Table of Contents

VERSION 4.6.1
Tue 5 Mar 2013


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

optionfilenametypedescription
-f ener.edr Input Energy file
-o lie.xvg Output xvgr/xmgr file

Other options

optiontypedefaultdescription
-[no]h bool no Print help info and quit
-[no]version bool no 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]w bool no 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


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