MD simulation of 100-lipid POPC monolayers in the water-air interface (CHARMM36+OPC4@298.15K)

About these systems: This record contains the simulation files of 100-lipid POPC monolayers simulated in the water-air interface. 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 100 ns long simulation in the NVT ensemble (T=298.15 K), the ones here provided. For all simulations, CHARMM36 parameters for the lipids and the 4-point OPC water model 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, TRR of the simulation, trajectory in TRR format, CPT generated and GRO with the final state of the system. All files corresponding to the same simulation are labeled as POPC_NVT_XX, where XX is the nominal APL at which the simulations were carried out.本数据集相关体系说明： 本数据集收录了在水-气界面开展模拟的100脂类POPC单分子层的相关模拟文件。 本系列模拟体系的初始结构通过CHARMM-GUI构建，并遵循官方推荐流程使用GROMACS完成平衡模拟步骤。随后借助PLUMED工具开展膜的压缩与扩张模拟，并从中提取不同单位脂质面积（area per lipid, 简称APL）对应的体系状态。 本次提供的所有体系，均为在NVT系综（温度T=298.15 K）下开展的100 ns生产模拟的初始状态。 所有模拟均采用脂类的CHARMM36力场参数与四点OPC水模型。 所提供的文件如下： 1. 包含本次模拟所用全部参数的ITP文件的压缩归档包； 2. 生产模拟所用的MDP配置文件； 3. 针对每一次模拟，分别提供：体系拓扑文件TOP、TRR格式的模拟轨迹文件、生成的CPT文件以及记录体系最终状态的GRO坐标文件。所有归属同一次模拟的文件均以`POPC_NVT_XX`命名，其中XX为该模拟对应的标称单位脂质面积（APL）数值。