GMX-PME_ERROR(1) GROMACS GMX-PME_ERROR(1) 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 parti- cles 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 distrib- uted 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 2026, GROMACS development team 2026.3 Jun 25, 2026 GMX-PME_ERROR(1)
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