| 
 | VERSION 3.3.1 | 
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.
| option | filename | type | description | 
|---|---|---|---|
| -f | ener.edr | Input | Generic energy: edr ene | 
| -o | lie.xvg | Output | xvgr/xmgr file | 
| option | type | default | description | 
|---|---|---|---|
| -[no]h | bool | 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 | bool | no | View output xvg, xpm, eps and pdb files | 
| -[no]xvgr | bool | 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 |