[[forcefields]] #

ForceField is a set of potential energy functions applied to the particles.

The units of the parameters are defined in [units].

To support simulation methods that uses several forcefields simultaneously, [[forcefields]] is defined as an array of tables. But normally, we need only one forcefield per simulation.

env #

In [[forcefields]] tables, a special field, env, can be used.

By defining a variable under the env table, you can name the value. Named values can be referenced via its name in the parameter section.

[[forcefields.local]]
env.pi = 3.1416 # this substitutes `3.1416` to `"pi"`
parameters = [
    {indices = [0, 1], k = 100.0, v0 = "pi"},
    {indices = [1, 2], k = 100.0, v0 = "pi"},
    {indices = [2, 3], k = 100.0, v0 = "pi"},
]

This feature can be used with file inclusion feature.

LocalForceFiled #

A set of interactions that is applied to a specific set of particles. E.g. bond length, bond angle, or dihedral angle interaction.

GlobalForceFiled #

A set of interactions that is applied to all the possible pair of particles. E.g. electrostatic, or Lennard-Jones interaction.

ExternalForceFiled #

A set of interactions that is applied to particles from external environment. E.g. restraint on a specific position, or a box interaction.

ConstraintForceField #

A set of constraints. Since it affects on the topology, it is defined as a forcefield.

MultipleBasinForceField #

A special meta-forcefield that allows to concatenate two or more forcefields smoothly.

HybridForceField #

A meta-forcefield that is a linear combination of two different forcefields.