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       gen_table - generate tables for use by mdrun

       VERSION 4.0_rc1


       gen_table -o table.xvg -[no]h -nice int -b time -e time -dt time -[no]w
       -[no]xvgr -el enum -rc real -rtol real -xi real -xir real -z1 real  -z2
       real  -nrow1  int  -nrow2 int -m enum -resol int -delta real -efac real
       -nrep int -ndisp int


       gen_table generates tables for mdrun for  use  with  the  USER  defined
       potentials. Note that the format has been update for higher accuracy in
       the forces starting with version 4.0. Using older tables with 4.0  will
       silently crash your simulations, as will using new tables with an older
       GROMACS version.  This  is  because  in  the  old  version  the  second
       derevative  of  the  potential was specified whereas in the new version
       the first derivative of the potential is used instead.

       For Slater interactions four parameters must be passed: the 1/Width and
       the   row   number  of  the  element.  The  interactions  are  computed
       analytically which  may  be  slow  due  to  the  fact  that  arbitraray
       precision  arithmetic  is  needed. If the width of one of the Slater is
       zero a Nucleus-Slater interaction will be generated.


       -o table.xvg Output
        xvgr/xmgr file


        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)

        View output xvg, xpm, eps and pdb files

        Add specific codes (legends etc.) in the  output  xvg  files  for  the
       xmgrace program

       -el enum cut
        Electrostatics type: cut, rf or pme: cut , rf or pme

       -rc real 0.9
        Cut-off required for rf or pme

       -rtol real 1e-05
        Ewald tolerance required for pme

       -xi real 0.15
        Width of the Gaussian diffuse charge of the G&G model

       -xir real 0.0615
        Width of erfc(z)/z repulsion of the G&G model (z=0.5 rOO/xir)

       -z1 real 20
        1/Width of the first Slater charge (unit 1/nm)

       -z2 real 20
        1/Width of the second Slater charge (unit 1/nm)

       -nrow1 int 1
        Row number for the first Slater charge

       -nrow2 int 1
        Row number for the first Slater charge

       -m enum ljc
        Model for the tables: ljc , gg , guillot2001a or slater

       -resol int 500
        Resolution of the table (points per nm)

       -delta real 0
        Displacement  in the Coulomb functions (nm), used as 1/(r+delta). Only
       for hard wall potential.

       -efac real 500
        Number indicating the steepness of the hardwall potential.

       -nrep int 12
        Power for the repulsion potential (with model AB1 or maaren)

       -ndisp int 6
        Power for the dispersion potential (with model AB1 or maaren)

                                Thu 16 Oct 2008                   gen_table(1)