Developers.ForceFields.Main

About force fields in MolDynSim

On the one hand you may object that it is an additional burden to write Matlab functions for the individual components of the force field. On the other hand, it gives you additional flexibility and you can perform simulations not directly possible with other standard molecular simulation packages.

The potential energy (aka force field) of a general system of molecules of different species consists of three types of contributions

1. Intramolecular interaction, i.e., interactions within each molecule

2. Intermolecular interaction, i.e., interactions between molecules of the same species)

3. Intermolecular interaction, i.e., interactions between molecules of different species)

Source codes

• Evaluation of potential function

• Gradient vector of potential function

• Hessian matrix of potential function

Efficient implementation of gradient and Hessian crucially relies on this function

Intramolecular

please read this guide

Intermolecular

please read this guide