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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 parame- ter such that the error is equally distributed over the real and recip- rocal space part. The part of the error that stems from self interac- tion 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 dis- tributed 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 2025, GROMACS development team 2025.0 Feb 10, 2025 GMX-PME_ERROR(1)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | SEE ALSO | COPYRIGHT
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