MD simulation of 50-lipid DOPS(Na+) monolayers in the water-air interface [>140 w/l], CHARMM36+OPC4 @298.15K

About these systems:

This record contains the simulation files of 50-lipid DOPS monolayers simulated in the water-air interface with the increased amount of water (>140 water per lipid). 

The initial strcuture of the systems was assembled using CHARMM-GUI, with sodium counterions to neutralize the system, and equilibrated with GROMACS by following their recommended protocol. The membrane was then compressed and expanded in a simulation using PLUMED, from which states at different values of area per lipid were extracted.

Each of these systems was the initial state of a 100 ns long simulation in the NVT ensemble (T=298.15 K), the ones here provided.

For all simulations, CHARMM36 parameters for the lipids and the 4-point OPC water model were used.

Files provided:

Compressed file with all ITP files with the parameters used for the simulations. TOP for entire system topology

MDP, NDX file used for the production simulations. 

G96 structure of dump after 300 ns equilibration.

For each simulation, TOP with the topology, TPR of the simulation, trajectory in TRR format, EDR file, and CPT generated with the final state of the system. All files corresponding to the same simulation are labeled as NVT_XX, where XX is the nominal APL at which the simulations were carried out (APL = 50-125 Å2).