Molecular dynamics trajectory of membrane protein NhaA

Molecular dynamics (MD) trajectory of the NhaA membrane protein in a POPE:POPG 4:1 model membrane. The equilibrium simulation was performed in the NPT ensemble at T=300K and P=1 bar. The system was simulated with Gromacs 5.1.4, using the CHARMM36 force field, the TIP3P explicit water model, and NaCl at approximately 100 mM concentration.

Trajectory frames were saved every 100 ps for a total of 500 ns simulated time. The topology only contains the protein, membrane and ions (because the water molecules were stripped from the trajectory to save space).

The topology is contained in the NhaA_non_water.gro file. The trajectory is contained in the NhaA_non_water.xtc file.