Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
收藏DataCite Commons2025-12-02 更新2026-05-07 收录
下载链接：
https://darus.uni-stuttgart.de/citation?persistentId=doi:10.18419/DARUS-5540
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资源简介：
<p>
Set of GROMACS molecular dynamics input scripts, Python helper tools, and workflow scripts for simulating salt precipitation under controlled supersaturation. The repository provides:
</p>
<ul>
<li>Atomistic crystal slab configurations for NaCl, KCl, and Na<sub>2</sub>SO<sub>4</sub>;</li>
<li>Non-equilibrium crystal growth via reservoir ion-exchange;</li>
<li>Direct-coexistence solubility measurement inputs;</li>
<li>WHAM/MBAR scripts for ion-adsorption free-energy calculations;</li>
</ul>
提供机构：
DaRUS
创建时间：
2025-11-20
