Popc/Cholesterol (50:50) Lipid Membrane, 303K, Charmm36 Force Field From Charmm-Gui, Simulation Files And 200 Ns Trajectory For Gromacs Md Simulation Engine V5.1.2

The starting structure was obtained from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/) online tool. [1] All runs were performed with Gromacs 5.1.2 software package and CHARMM36 additive force field parameters obtained from CHARMM-GUI input files [1]. Conditions: T=303, 80 POPC and 80 Cholesterol molecules, 7200 tip3p waters, 200ns trajectory (preceded with equilibration) These data were originally obtained for the nmrlipids.blospot.fi project. Find more details at nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi [1] CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field, J. Lee et al.<strong>,</strong> JCTC,<strong> </strong>DOI: 10.1021/acs.jctc.5b00935初始结构通过CHARMM-GUI膜构建器v1.7（http://www.charmm-gui.org/）在线工具获取[1]。 所有模拟均借助Gromacs 5.1.2软件包，以及从CHARMM-GUI输入文件中获取的CHARMM36加和型力场参数进行[1]。模拟条件如下：温度T=303，包含80个1-棕榈酰-2-油酰-磷脂酰胆碱（POPC）分子、80个胆固醇分子、7200个tip3p水分子，模拟轨迹时长为200ns（预先完成平衡化步骤）。 本数据集最初为nmrlipids.blospot.fi项目所采集。 更多详情可访问nmrlipids.blospot.fi及https://github.com/NMRLipids/nmrlipids.blogspot.fi。 [1] 基于CHARMM36加和型力场的NAMD、GROMACS、AMBER、OpenMM及CHARMM/OpenMM模拟用CHARMM-GUI输入生成器，J. Lee等，JCTC，DOI: 10.1021/acs.jctc.5b00935