Sentence examples for pme method from inspiring English sources

Electrostatic interactions between charged groups within 0.9 nm were calculated explicitly, while long-range electrostatic interactions were calculated using the Particle-Mesh Ewald (PME) method [23].

Covalent bonds containing hydrogen atoms were constrained using the SHAKE algorithm, and the long-range electrostatic interactions were treated by the Particle Mesh Ewald (PME) method.

In all simulations, long range electrostatic interactions were calculated using the particle mesh Ewald (PME) method [41] with a 1.0 Å grid spacing and a fourth-order spline for interpolation.

The dispersion relations of these three different waveguides are computed by plane wave expansion (PME) method and supercell technique and the transmission spectra are calculated using the finite-difference time-domain (FDTD) technique.

Particle Mesh Ewald (PME) method [42] was used to calculate the long-range electrostatic interactions.

The Particle Mesh Ewald (PME) method was employed to calculate long-range electrostatic interactions [41], [42].

Electrostatic interactions were evaluated using Particle Mesh Ewald (PME) method and the long-range interactions were truncated at 10 Å.

A smooth (10 12 Å) cutoff and the Particle Mesh Ewald (PME) method were employed to calculate van der Waals forces and full electrostatics, respectively.

The long-range electrostatic interactions were evaluated by particle mesh Ewald (PME) method [54] with the size of the grid at about 1Å.

All simulations were carried out with periodic boundary conditions, using the particle mesh Ewald (PME) method [43] for long range electrostatic forces.

Comparisons of electrostatic forces evaluated based on shift functions and the Particle-Mesh Ewald (PME) methods show slight difference, and it is also found that the grid spacing has no noticeable influence on non-bonded energy terms and total potential, employed in the calculation of cohesive energy, a result that is useful to increase the efficiency of future MD simulations.