Amyloid-beta 16-22 peptide dimer simulation (without salt) with the CHARMM-Drude force field and OpenMM (Run 1)

MD simulations of the Amyloid-beta 16-22 dimer at 0 mM NaCl concentration with CHARMM-Drude force field and OpenMM. Initial structure is obtained from CHARMM-GUI. In the initial configuration, two amyloid-beta 16-22 monomers are not interacting. This repository contains the first out of three independent runs. All the simulation parameters and force field files are uploaded into this repository. Simulations are done with OpenMM v. 7.5.1.本数据集为氯化钠浓度为0 mM条件下，采用CHARMM-Drude力场（CHARMM-Drude force field）与OpenMM工具（OpenMM）开展的β淀粉样蛋白16-22（Amyloid-beta 16-22）二聚体分子动力学（Molecular Dynamics, MD）模拟数据。初始结构通过CHARMM-GUI平台获取，初始构型中两个β淀粉样蛋白16-22单体未发生相互作用。本数据仓库包含3组独立模拟运行中的第一组，所有模拟参数与力场文件均已上传至该仓库，模拟工作基于OpenMM v.7.5.1版本完成。