Simulating solvation and acidity in complex mixtures with first-principles ac...

Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate...用于执行本论文所报道计算的输入数据集。该i-pi（i-pi）输入文件可支持开展分子动力学（molecular dynamics）、元动力学（metadynamics）、副本交换分子动力学（REMD，Replica Exchange Molecular Dynamics）以及路径积分分子动力学（PIMD，Path Integral Molecular Dynamics）模拟，具备充分的……