CP2K Input Parameters for Ab Initio Water Simulations

British Geological Survey provides a text file containing input parameters for running ab initio molecular dynamics simulations of water at non-ambient conditions using the CP2K software. The data supports the computational methods described in a linked geochemistry paper on mineral-water reactions in Earth's mantle.

Use Cases

• Configure CP2K software for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature.
• Reproduce the computational experiments described in the linked geochemistry paper using the provided simulationinput.in file.
• Study mineral-water reaction parameters in Earth's mantle as predicted by Born theory and ab initio molecular dynamics.

Strengths

• Input parameters are directly linked to a peer-reviewed paper in Geochimica et Cosmochimica Acta.
• Uses the open-source CP2K software package for simulations.

Limitations

• Dataset consists primarily of a single configuration file; lacks raw simulation outputs or results.
• No sample data, row count, or column structure is provided for analysis.

Provenance

Source

British Geological Survey (BGS)

Collection Method

Parameters compiled for ab initio molecular dynamics computer simulations using CP2K.

Time Range

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Freshness

Last updated March 2026.

Geography

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