Forcefields

A package of defining the forcefields used in CGExplore. All of these forcefields interface with OpenMM. There is a lot of flexibility in how this code is used, however, OpenMM requires a cgexplore.forcefields.AssignedSystem.

Note

Actually use cgexplore.forcefields.AssignedSystem or cgexplore.forcefields.MartiniSystem.

Note

Developing libraries of forcefields for iteration can be much simpler in the Systems Optimisation module, using the definer dictionary interface and chromosomes (see recipe 1 and recipe 3).

Libraries

These classes allow the user to automatically define a series of forcefields that vary some parameters in a systematic way in a brute-force combinatorial way.

• ForceFieldLibrary

• MartiniForceFieldLibrary

Forcefields

Classes defining the forcefield before it is assigned to any molecule. This provides an interface for the user to set the target terms of the forcefield that can then be assigned to any molecule.

• ForceField

• MartiniForceField

Forced systems

Here, the user creates the object that interfaces between a forcefield and an OpenMM simulation.

• AssignedSystem

• MartiniSystem

Utilities

• MartiniTopology

• get_martini_mass_by_type