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Extract energy components with GROMACS (version 2022+galaxy1)

EDR file:

GROMACS energy binary file

Terms to calculate:

Select terms for which values should be calculated.

Output format:

Format for output; either standard GROMACS XVG, or Galaxy tabular file.

Generate detailed log:

Generate detailed log information that can be summarized with ParseLog.

What it does

This tool extracts energy components from an energy (EDR) binary file. A list of terms to select is provided.

Input

EDR binary file.

Selection of terms to extract.

Output

Tabular or XVG file containing selected terms and some header lines