MD simulation of POPI-POPC (20:80) bilayer with CHARMM36 force field
收藏Zenodo2025-10-31 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.10259001
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资源简介：
Dataset contains simulation files MD simulation of of POPI-POPC (20:80) bilayer with CHARMM36 force field with neutralizing NH4+ ions
System: POPI-POPC (20:80) bilayer in water
Number of lipids: 200 (100/leaflet)
Number of waters: 10000
Salt: Neutralizing NH4+
Number of cations: 40
Simulation time: 500 ns
Sampling rate: every 10 ps
Simulation engine: GROMACS 2022.4
Force field: CHARMM36 (parameters as charmm-gui input files 2.11.2023)
Temperature: 310 K
Equilibration: 50 ns (equilibration period in the uploaded trajectory, evaluated based on area per lipid)
Pre-equilibration: 2.8 ns
提供机构：
Zenodo
创建时间：
2025-10-31
