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)