Pure POPC membrane simulations using Amber Lipid 14 Force Field

Pure POPC membrane simulations using the Amber Lipid 14 force field.

@article{dickson2014lipid14, title={Lipid14: the amber lipid force field}, author={Dickson, Callum J and Madej, Benjamin D and Skjevik, {\AA}ge A and Betz, Robin M and Teigen, Knut and Gould, Ian R and Walker, Ross C}, journal={Journal of chemical theory and computation}, volume={10}, number={2}, pages={865--879}, year={2014}, publisher={ACS Publications} }

The trajectories are centered such that the center of mass of the lipid tails are at the origin. Please check the imaging again to make sure that there are no problems. 

The trajectories do not contain water molecules. 

Simulation Details:

Lipids : 72 POPC lipids, 36 per leaflet

Water: 9560 TIP3P water molecules (water coordinates are not saved)

Temperature: 303 K

Pressure: 1 bar

Thermostat: Langevin

Barostat: Berendsen

Pressure coupling: Semi-isotropic

Trajectory Length: 100 ns (after 100 ns pre-equilibration)

Saving frequency: 100 ps

Further details are available at the 04_Run.in file

All trajectories started from the same structure but equilibriated for 100 ns independently (using 03_Hold.in)