C8E6

A system of 1315 SPC/E water molecules and one single nonionic surfactant of type C8E6 (3999 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 28x28x28 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 10.0 A. Neighborlist updating is done automatically due to particle displacement.

The system is simulated for 100 steps at 300 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.

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

The system-file for pure C8E6 can be easily generated by using the mmf-file and he HENKEL-97 forcefield employing the ffparse command:

ffparse -ff ../../forcefield/lib/henkel_97.ff -auto -mmf c8e6.mmf -fix