MD simulation of 50-lipid POPC monolayers in the water-air interface (CHARMM36+OPC4@298.15K)

About these systems:

This record contains the simulation files of 50-lipid POPC monolayers simulated in the water-air interface.

The initial strcuture of the systems was assembled using CHARMM-GUI, 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.
• MDP file used for the production simulations.
• For each simulation, TOP with the topology, TPR of the simulation, trajectory in TRR format, EDR file, CPT generated and GRO with the final state of the system. All files corresponding to the same simulation are labeled as POPC_NVT_XX, where XX is the nominal APL at which the simulations were carried out.