19 lines
1.1 KiB
ReStructuredText
19 lines
1.1 KiB
ReStructuredText
Gromacs Energy Files
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====================
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It is possible to read the energy files (.edr) written out by Gromacs with mdevaluate.
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Those files contain thermodynamic properties of the system, like temperature or pressure.
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The exact contents of an energy file depend on the type of ensemble that was simulated,
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an NVT simulation's energy file for example will not contain information about the box size.
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To open these files use the function :func:`mdevaluate.open_energy`, which takes the filename of an energy file.
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The types of energies stored in the file can be shown with the :attr:`types` attribute of the class :class:`~mdevaluate.reader.EnergyReader`,
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the :attr:`units` attribute gives the units of these energy types.
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The timesteps at which those energies were written out are accessible through the :attr:`~mdevaluate.reader.EnergyReader.time` property.
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The time series of one of these energies can be accessed through the named index, comparable to python dictionaries.
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::
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import mdevaluate as md
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edr = md.open_energy('/path/to/energy.edr')
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# plot the evolution of temperature
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plot(edr.time, edr['Temperature'])
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