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gmx-pme_error - Online in the Cloud

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This is the command gmx-pme_error that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

PROGRAM:

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

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