The Flexible Simple Point Charge water model

Water model

In computational chemistry, classical water models are used for the simulation of water clusters, liquid water, and aqueous solutions with explicit solvent. These models use the approximations of molecular mechanics...

(or Flexible SPC water model) is a re-parametrization of the three-site SPC water model. The SPC model is rigid, whilst the flexible SPC model is flexible. In the model of Toukan and Rahman, the O-H stretching is made anharmonic and thus the dynamical behavior is well described. This is one of the most accurate three-center water

Water

Water is a chemical substance with the chemical formula H2O. A water molecule contains one oxygen and two hydrogen atoms connected by covalent bonds. Water is a liquid at ambient conditions, but it often co-exists on Earth with its solid state, ice, and gaseous state . Water also exists in a...

 models without taking into account the polarization

Polarization density

In classical electromagnetism, polarization density is the vector field that expresses the density of permanent or induced electric dipole moments in a dielectric material. When a dielectric is placed in an external electric field, its molecules gain electric dipole moment and the dielectric is...

. In molecular dynamics

Molecular dynamics

Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...

 simulations it gives the correct density

Density

The mass density or density of a material is defined as its mass per unit volume. The symbol most often used for density is ρ . In some cases , density is also defined as its weight per unit volume; although, this quantity is more properly called specific weight...

 and dielectric permittivity of water.

Flexible SPC is implemented in the MDynaMix

MDynaMix

MDynaMixis a general purpose molecular dynamics software package for simulations mixtures of molecules,interacting by AMBER/CHARMM like force fields in a periodic boundary conditions....

, Abalone

Abalone (molecular mechanics)

Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit water or in implicit water models...

 programs.

See also