SMALL_SPCE

A system of 256 SPC/E-model water molecules (768 interaction sites) with a density of 1.0 g/cm**3 is built up from scratch (using the definition in the spc-e.system build-section). Velocities are randomly generated assuming a Maxwell-Boltzmann distribution.

The particle mesh Ewald (PME) algorithm is employed by using a 16x16x16 grid and b-spline interpolation of 4'th order. The real space sum energies and forces are linearly interpolated from lookup tables.

The nonbonded interactions and real space terms are truncated at a cutoff of 8.0 A. The Verlet-neighborlist cutoff is set to 9.0 A. Neighborlist updating is done every 15'th step.

The system is simulated for 100 steps with a timestep of 1.0 fs. The velocities are rescaled every step to fix the temperature at a value of exactly 300.0 K.

Distance constraints are solved by using the SHAKE algorithm. A tolerance of 10**-3 is allowed.