---
name: "gmx-pme_error"
section: "1"
platform: "linux"
package: "gromacs-data"
version: "2025.2-1"
release: "Debian 13 (Trixie)"
platforms: ["linux"]
url: "https://new.carta.tech/gmx-pme_error"
---

# gmx-pme\_error(1)

Estimate the error of using PME with a given input file

## 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)](/gmx/1.md)**

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

## COPYRIGHT

2025, GROMACS development team