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

       2025, GROMACS development team

2025.0                                            Feb 10, 2025                                  GMX-PME_ERROR(1)

gmxpme_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.

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

       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

gmx(1)

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

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