Amyloid-beta 16-22 peptide dimer simulation (without salt) with the CHARMM-Drude force field and OpenMM (Run 2)

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 second 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β淀粉样蛋白16-22二聚体的分子动力学（Molecular Dynamics, MD）模拟数据，模拟采用CHARMM-Drude力场与OpenMM软件完成，体系氯化钠（NaCl）浓度为0毫摩尔。初始结构来源于CHARMM-GUI平台，初始构型中两个β淀粉样蛋白16-22单体未发生相互作用。本数据集仓库包含三次独立模拟运行中的第二组结果，所有模拟参数与力场文件均已上传至本仓库，模拟基于OpenMM v.7.5.1版本开展。