1GMX-PME_ERROR(1)                    GROMACS                   GMX-PME_ERROR(1)
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NAME

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

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

13       gmx  pme_error estimates the error of the electrostatic forces if using
14       the sPME algorithm. The flag -tune will determine the splitting parame‐
15       ter such that the error is equally distributed over the real and recip‐
16       rocal space part.  The part of the error that stems from self  interac‐
17       tion  of  the particles is computationally demanding. However, a good a
18       approximation is to just use a fraction of the particles for this  term
19       which can be indicated by the flag -self.
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OPTIONS

22       Options to specify input files:
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24       -s [<.tpr>] (topol.tpr)
25              Portable xdr run input file
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27       Options to specify output files:
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29       -o [<.out>] (error.out)
30              Generic output file
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32       -so [<.tpr>] (tuned.tpr) (Optional)
33              Portable xdr run input file
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35       Other options:
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37       -beta <real> (-1)
38              If positive, overwrite ewald_beta from .tpr file with this value
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40       -[no]tune (no)
41              Tune the splitting parameter such that the error is equally dis‐
42              tributed between real and reciprocal space
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44       -self <real> (1)
45              If between 0.0 and 1.0, determine self  interaction  error  from
46              just this fraction of the charged particles
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48       -seed <int> (0)
49              Random  number seed used for Monte Carlo algorithm when -self is
50              set to a value between 0.0 and 1.0
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52       -[no]v (no)
53              Be loud and noisy
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SEE ALSO

56       gmx(1)
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58       More    information    about    GROMACS    is    available    at     <‐
59       http://www.gromacs.org/>.
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62       2019, GROMACS development team
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672018.7                           May 29, 2019                 GMX-PME_ERROR(1)
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