Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code

This deposit consists of a readme file, which describes the file 'simulationinput.in'. This is a simple text file that contains the information necessary to run any of the ab initio molecular dynamics computer simulations described in the paper that links to this deposit, using the CP2K software package. CP2K is open source.
Paper in press: Mineral–water reactions in Earth’s mantle: predictions from Born theory and ab initio molecular dynamics, Fowler, S. J. and Sherman, D. M. and Brodholt, J. P. and Sherman, D. M. Geochimica et Cosmochimica Acta.

本数据集包含一个README文件，该文件描述了'simulationinput.in'文件。该文本文件包含使用CP2K软件包运行与本数据集关联的论文中所述任意从头算分子动力学（ab initio molecular dynamics）计算机模拟所需的全部信息。CP2K为开源软件。

待发表论文：地幔中的矿物-水反应：基于玻恩理论与从头算分子动力学的预测，作者Fowler, S. J.、Sherman, D. M.、Brodholt, J. P.及Sherman, D. M.，发表于《地球化学与宇宙化学学报》（Geochimica et Cosmochimica Acta）。