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g_lieMain Table of Contents |
VERSION 3.1
Thu 28 Feb 2002
| VERSION 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 |
| -[no]X | bool | no | Use dialog box GUI to edit command line options |
| -nice | int | 19 | Set the nicelevel |
| -b | time | -1 | First frame (ps) to read from trajectory |
| -e | time | -1 | Last frame (ps) to read from trajectory |
| -dt | time | -1 | Only use frame when t MOD dt = first time (ps) |
| -[no]w | bool | no | View output xvg, xpm, eps and pdb files |
| -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 | Factor in the LIE equation for Coulomb component of energy |
| -ligand | string | none | Name of the ligand in the energy file |