Pure POPC Membrane with 450mM NaCl simulations using Drude Polarizable Force Field and OpenMM
| Main Author: | Kav, Batuhan |
|---|---|
| Format: | info dataset Journal |
| Bahasa: | eng |
| Terbitan: |
, 2020
|
| Subjects: | |
| Online Access: |
https://zenodo.org/record/3997054 |
Daftar Isi:
- 500 ns MD simulation of pure POPC membrane using Charmm-Drude polarizable force field. The system contains 144 POPC lipids, 51 NaCl, and 6400 SWM4 water molecules. The simulation have been performed using OpenMM 7.4.1 Frames are saved in every 100 ps. Before running the Drude simulation, the system has been equilibriated using Charmm36 force field for 200 ns. The last frame of that simulation was used to generate Drude polarizable model. The first 100 ns of the Drude simulation has been discarded from this dataset. Please note that the trajectories might need to be reimaged.