Solid state simulations of acrylic acid at 125 K

acrylic_acid_MD.tar.bz2Molecular Dynamics trajectories of crystalline acrylic acid at 125 K, computed with MiCMoS.The archive contains two directories: Berendsen and Parrinello-Rahman,depending on the barostat that was employed to define the NpT ensemble. acrylic_acid_QM.tar.bz2Quantum chemical simulations on solid state acryclic acid. All the calculationswere carried out with CRYSTAL17.The archive contains 3 directories: B3LYP, PBE0 and HSE06D3, each referringto the specific hamiltonian that was used to perform the study. For each hamiltonian, the directory OPT contains the full geometry optimizationat 0 K. The other files refer to the normal mode analysis at the gamma point. The archives were created with tar and bzip2. They can be inflated by standard zip/unzip utilities. In a Linux environment: bzip2 -d *.bz2tar -xvf *.taracrylic_acid_MD.tar.bz2：125 K下结晶丙烯酸的分子动力学（Molecular Dynamics）轨迹数据集，由MiCMoS程序计算得到。该压缩包包含两个子目录：Berendsen与Parrinello-Rahman，二者分别对应用于定义NpT系综的压浴算法。 acrylic_acid_QM.tar.bz2：固态丙烯酸的量子化学（Quantum chemical）模拟数据集。所有计算均通过CRYSTAL17程序完成。该压缩包包含三个子目录：B3LYP、PBE0与HSE06D3，分别对应本次研究所使用的具体哈密顿量（hamiltonian）。针对每一种哈密顿量，其子目录OPT中存放有0 K下的完整几何优化结果，其余文件则对应伽马点处的简正模分析结果。 本数据集压缩包均通过tar与bzip2工具打包压缩，可通过标准解压缩工具进行解压。在Linux环境下，可使用如下命令完成解压： bzip2 -d *.bz2 tar -xvf *.tar