Surface tension parameterization in molecular dynamics simulations of a phospholipid-bilayer membrane: Calibration and effects
The mode of selection of surface tension (γ) values was investigated by carrying out the molecular dynamics (MD) simulations of a phospholipid-bilayer membrane. It was suggested that when particle mesh Ewald method (PME) was used to calculate the nonbonded forces, the value of surface tension for the system should be in the range of 25 to 30 dyn/cm. It was observed that for simulation with a cutoff of 18 Ä, the shrinkage of box size was of about 7-10% for γ values 0, 45, and 65 dyn/cm. The results indicated that neglect of long-ranged electrostatic interactions and incorrect surface tension value results in serious artifacts in membrane simulations.