FittingPotentials: water.potentials

File water.potentials, 369 bytes (added by FrederikHeber, 10 years ago)

.potentials file for a compound potential for water

Line 
1constant: energy_offset=0.;
2harmonic_angle: particle_type1=8, particle_type2=1, particle_type3=1, spring_constant=1., equilibrium_distance=1.;
3morse: particle_type1=1, particle_type2=1, spring_constant=1., equilibrium_distance=1., dissociation_energy=0.1;
4morse: particle_type1=8, particle_type2=1, spring_constant=1., equilibrium_distance=1., dissociation_energy=0.1;