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资源简介：
PDB and ITP files of PM6 periodic crystals for GROMACS.
应用场景：
创建时间：
2025-02-19
相关数据集
simulations
01_vasp: example VASP input files for DFT-MD calculations. 02_dpgen: example active learning input files for collecting the training set. 03_deepmd: the training set and input files for deepmd to gene
Figshare2023-02-24 更新20
Deep potential model and dataset for water autoionization and glycine tautomerism in bulk water.
This dataset contained systems for a glycine molecule (with the zwitterionic, neutral, anionic, or cationic form) in water and pure water, labeled by the M06-2X functional. All systems include 0-1 pai
Zenodo2026-05-18 更新00
Calculated potential of mean force for Ca2+ approaching wild-type cardiac Troponin C site II binding region.
Potential of mean force [kcal/mol] is measured by distance between and Cγ of D76.
Figshare2016-02-24 更新00
Input files, parameter files, topology files for pure gas, gas-water, and lipid nanobubble systems(parameters); scripts for generating lipid nanobubbles (AA-LNB. py).
Input files, parameter files, topology files for pure gas, gas-water, and lipid nanobubble systems(parameters); scripts for generating lipid nanobubbles (AA-LNB. py).
Zenodo2024-06-10 更新00
Research Data For "Structure and Interactions at the Mg(0001)/Water Interface: An ab initio Study" Paper
This folder contains data used in the paper "Structure and Interactions at the Mg/Water Interface: An ab initio Study". Some details on the structure are as follows: The folder "figures" contains data
Zenodo2022-03-25 更新00
