Research data supporting "Energy landscapes of a hairpin peptide including NMR chemical shift restraints"

In the top-level directory, there are two input files for CHARMM: (1) orderparams.inp -> to calculate quantities for a given structure used to obtain the structural order parameters (2) charmm_md.inp -> to run molecular dynamics simulations in two parts: an initial heating phase (commands commented out) and a constant-temperature production phase

在顶层目录中，包含两个用于CHARMM的输入文件：(1) orderparams.inp：用于计算指定结构的相关物理量，以获取结构序参数（structural order parameters）；(2) charmm_md.inp：用于分两阶段运行分子动力学模拟，即初始升温阶段（相关命令已被注释）与恒温生产模拟阶段。