MD simulation of 50-lipid DOPS(protonated) monolayers in the water-air interface, CHARMM36+OPC4 @293.15/295.65K

This record contains the simulation files of 50-lipid DOPS (protonated) monolayers simulated in the water-air interface. It models the situation when experimentator doesn't have any electrolyte in the solution, and DOPS is likely almost completely protonated by carboxylic group at these conditions. Protonated residue is generated using the same partial charges as CHARMM36 uses in protonated Asp and Glu amino acids, and the same way of assigning force potentials around protonated carboxylic group. The DOPSP.itp residue topology is supplemented inside toppar.zip file. For all simulations, CHARMM36 parameters for the lipids and the 4-point OPC water model were used. 100 ns long simulation in the NVT ensemble (T=293.15 K or 295.65K) are here provided. The initial structures are taken from the same simulation set at 298.15K (zenodo: 14524767). 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, TRR of the simulation, trajectory in TRR format, energy contributions in EDR format, and GRO with the final state of the system. All files corresponding to the same simulation are labeled as TT_NVT_XX, where XX is the nominal APL at which the simulations were carried out and TT is temperature.