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

       2024, GROMACS development team