PCH5

A system of 200 PCH5 liquid crystal molecules forming a nematic phase (6600 interaction sites) is read from a mos.structure-file. Velocities are also obtained from the file.

The particle mesh Ewald (PME) algorithm is employed by using a 26x60x36 grid and b-spline interpolation of 4'th order (Momentum conservation is forced). 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 9.0 A. The Verlet-neighborlist cutoff is set to 11.0 A. Neighborlist updating is done automatically due to particle displacement. A linked-cell algorithm is used for neighborlist construction.

The system is simulated for 100 steps at 330 K and 1 atm with a timestep of 1.0 fs. Weak coupling is used to control temperature and pressure : Coupling-constant of 2.0 ps**(-1) and 5.0 10**(-4) MPa**(-1)ps**(-1) are employed for temperature and pressure, respectively. Box lengths are allowed to vary independently.

Distance constraints are solved by using the SHAKE algorithm. A tolerance of 10**-4 is allowed.