[gmx-users] why deltaG=0?

[Albert]

Hi Justin:

thx for reply. I use command g_lie -h to get the options and it 
indicated as following:




Option     Filename  Type         Description
------------------------------------------------------------
   -f       ener.edr  Input        Energy file
   -o        lie.xvg  Output       xvgr/xmgr file

Option       Type   Value   Description
------------------------------------------------------
-[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



Which options do you think it would be necessary to be added for 
calculation. For me I don't see I missed something important......

thx

Albert


On 06/08/2014 05:40 PM, Justin Lemkul wrote:
> Probably a combination of things, including not saving the right 
> energy groups and missing several important command-line options.
>
> -Justin