.. _gmx sigeps: gmx sigeps ========== Synopsis -------- .. parsed-literal:: gmx sigeps [:strong:`-o` :emphasis:`[<.xvg>]`] [:strong:`-[no]w`] [:strong:`-xvg` :emphasis:`<enum>`] [:strong:`-c6` :emphasis:`<real>`] [:strong:`-cn` :emphasis:`<real>`] [:strong:`-pow` :emphasis:`<int>`] [:strong:`-sig` :emphasis:`<real>`] [:strong:`-eps` :emphasis:`<real>`] [:strong:`-A` :emphasis:`<real>`] [:strong:`-B` :emphasis:`<real>`] [:strong:`-C` :emphasis:`<real>`] [:strong:`-qi` :emphasis:`<real>`] [:strong:`-qj` :emphasis:`<real>`] [:strong:`-sigfac` :emphasis:`<real>`] Description ----------- ``gmx sigeps`` is a simple utility that converts C6/C12 or C6/Cn combinations to sigma and epsilon, or vice versa. It can also plot the potential in file. In addition, it makes an approximation of a Buckingham potential to a Lennard-Jones potential. Options ------- Options to specify output files: ``-o`` [<.xvg>] (potje.xvg) xvgr/xmgr file Other options: ``-[no]w`` (no) View output :ref:`.xvg <xvg>`, :ref:`.xpm <xpm>`, :ref:`.eps <eps>` and :ref:`.pdb <pdb>` files ``-xvg`` <enum> (xmgrace) xvg plot formatting: xmgrace, xmgr, none ``-c6`` <real> (0.001) C6 ``-cn`` <real> (1e-06) Constant for repulsion ``-pow`` <int> (12) Power of the repulsion term ``-sig`` <real> (0.3) sigma ``-eps`` <real> (1) epsilon ``-A`` <real> (100000) Buckingham A ``-B`` <real> (32) Buckingham B ``-C`` <real> (0.001) Buckingham C ``-qi`` <real> (0) qi ``-qj`` <real> (0) qj ``-sigfac`` <real> (0.7) Factor in front of sigma for starting the plot .. only:: man See also -------- :manpage:`gmx(1)` More information about |Gromacs| is available at <http://www.gromacs.org/>.