NAME

       gmx-pme_error - Estimate the error of using PME with a given input file

SYNOPSIS

          gmx pme_error [-s [<.tpr>]] [-o [<.out>]] [-so [<.tpr>]] [-beta <real>]
                       [-[no]tune] [-self <real>] [-seed <int>] [-[no]v]

DESCRIPTION

       gmx 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.

OPTIONS

       Options to specify input files:

       -s [<.tpr>] (topol.tpr)
              Portable xdr run input file

       Options to specify output files:

       -o [<.out>] (error.out)
              Generic output file

       -so [<.tpr>] (tuned.tpr) (Optional)
              Portable xdr run input file

       Other options:

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

       -[no]tune (no)
              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]v (no)
              Be loud and noisy

SEE ALSO

       gmx(1)

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

COPYRIGHT

       2020, GROMACS development team