Inputs for: On Local Structure Equilibration of Ca2+ in Solution by Ab Initio Molecular Dynamics
收藏DataCite Commons2026-01-07 更新2024-07-13 收录
下载链接：
https://www.sedoo.fr/donnees-terre-solide/?uuid=b1efb8f9-4586-48c1-a4ca-bfe96be84447
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资源简介：
The archive inputs.zip in the Download section contains the data to reproduce the molecular dynamics trajectories of Ca2+ + 62H2O system with BLYP functional and Grimme-D2 correction:
- inputs for the code cp.x
- starting structure and velocities
提供机构：
Formater
创建时间：
2024-03-01
