MD simulation of 256-lipid DPPC monolayers in the water-air interface (Martini 2.2@298.15K) (Part 5 of 6)

About these systems: This record contains the simulation files of 256-lipid DPPC monolayers simulated in the water-air interface, at values of the area per lipid of 85 and 90 Å$^2$ (see related works for APL starting from 45 up to 100 Å$^2$). The initial strcuture of the systems was assembled using CHARMM-GUI, and equilibrated with GROMACS by following their recommended protocol. The membrane was then compressed and expanded in a simulation using PLUMED, from which states at different values of area per lipid were extracted. Each of these systems was the initial state of a 1 μs long simulation in the NVT ensemble (T=298.15 K), the ones here provided. For all simulations, Martini 2.2 parameters were used. Files provided: Compressed file with all ITP files with the parameters used for the simulations. MDP file used for the production simulations. For each simulation, TOP with the topology, TPR of the simulation, trajectory in TRR format, EDR file, CPT generated and GRO with the final state of the system. All files corresponding to the same simulation are labeled as DPPC_NVT_XX, where XX is the nominal APL at which the simulations were carried out.数据集说明： 本数据集包含在水-气界面开展模拟的、含256个脂分子的二棕榈酰磷脂酰胆碱（DPPC）单分子层的模拟文件，对应每脂分子面积（area per lipid, APL）分别为85和90埃平方的体系，相关研究已覆盖APL取值范围为45至100埃平方的同类体系。 本数据集所有体系的初始结构均通过CHARMM-GUI组装，并遵循官方推荐流程使用GROMACS完成平衡模拟；随后借助PLUMED开展压缩-扩张模拟，从中提取不同APL取值对应的体系状态。 本次提供的所有体系均作为初始状态，用于开展时长1微秒（μs）的正则系综（NVT，温度T=298.15 K）模拟。 所有模拟均采用Martini 2.2力场参数。 数据集包含文件： 包含本次模拟所用全部参数的ITP文件压缩包。 生产模拟所用的MDP参数文件。 针对每组模拟，均提供体系拓扑文件（TOP）、模拟二进制输入文件（TPR）、TRR格式轨迹文件、能量文件（EDR）、检查点文件（CPT）以及体系最终状态坐标文件（GRO）。 同一次模拟的所有文件均以DPPC_NVT_XX命名，其中XX为该模拟采用的名义APL取值。