MD simulation of 256-lipid DPPC monolayers in the water-air interface (Martini 2.2@298.15K) (Part 4 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 75 and 80 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.

本数据集相关系统说明：
本数据集包含在水-气界面模拟得到的256脂质分子二棕榈酰磷脂酰胆碱（DPPC）单分子层的模拟文件，模拟设置的单位脂质面积（area per lipid, APL）分别为75与80 Ų（相关研究中APL取值范围为45至100 Ų）。

本系统的初始结构通过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在模拟中对膜结构进行压缩与拉伸操作，由此提取得到不同单位脂质面积下的模拟状态。

本次提供的所有系统均作为时长1 μs的NVT系综（温度T=298.15 K）模拟的初始状态。所有模拟均采用Martini 2.2力场参数。

数据集包含以下文件：
1. 包含本次模拟所用全部参数的压缩ITP文件包；
2. 生产模拟所用的MDP文件；
3. 针对每一组模拟，分别提供拓扑文件（TOP）、模拟TPR文件、TRR格式轨迹文件、EDR文件、生成的CPT文件以及记录系统最终状态的GRO文件。所有对应同一场模拟的文件均以`DPPC_NVT_XX`命名，其中XX为该模拟所采用的标称单位脂质面积数值。