NAME

       g_pme_error - estimates the error of using PME with a given input file

       VERSION 4.6.5

SYNOPSIS

       g_pme_error  -s  topol.tpr  -o error.out -so tuned.tpr -[no]h -[no]version -nice int -beta real -[no]tune
       -self real -seed int -[no]v

DESCRIPTION

        g_pme_error estimates the error of the electrostatic forces if using the sPME algorithm. The flag  -tune
       will  determine  the  splitting  parameter  such  that the error is equally distributed over the real and
       reciprocal space part.  The part of the error that stems  from  self  interaction  of  the  particles  is
       computationally demanding. However, a good a approximation is to just use a fraction of the particles for
       this term which can be indicated by the flag  -self.

FILES

       -s topol.tpr Input
        Run input file: tpr tpb tpa

       -o error.out Output
        Generic output file

       -so tuned.tpr Output, Opt.
        Run input file: tpr tpb tpa

OTHER OPTIONS

       -[no]hno
        Print help info and quit

       -[no]versionno
        Print version info and quit

       -nice int 0
        Set the nicelevel

       -beta real -1
        If positive, overwrite ewald_beta from  .tpr file with this value

       -[no]tuneno
        Tune the splitting parameter such that the error is equally  distributed  between  real  and  reciprocal
       space

       -self real 1
        If  between  0.0  and  1.0,  determine  self  interaction  error  from just this fraction of the charged
       particles

       -seed int 0
        Random number seed used for Monte Carlo algorithm when  -self is set to a value between 0.0 and 1.0

       -[no]vno
        Be loud and noisy

SEE ALSO

       gromacs(7)

       More information about GROMACS is available at <http://www.gromacs.org/>.

                                                 Mon 2 Dec 2013                                   g_pme_error(1)