A module for defining the SPC forcefield

This definition of the SPC forcefield includes bond and bond angle strengths as these are needed for to create the required HarmonicPotentials. As a result, they can be used for simulating a flexible water molecule. However, SPC itself is a rigid model, and in order to replicate this a constraint algorithm should be used for all Bond and BondAngle objects.

Parameters are from:

A molecular dynamics simulation of a water model with intramolecular degrees of freedom O. Teleman, B. Jonsson, S. Engstrom Mol. Phys. 60(1), 193-203 (1987)

Note that different values for bond strengths are given in the OPLSAA data file, namely 2510.4 and 313.8 respectively.

class MDMC.MD.force_fields.SPC.SPC[source]

SPC force field - LJ, Coulombic, fixed bond lengths and angles

property interaction_dictionary

The dict of interactions that exist within the ForceField


{Interaction:Elements} where Elements is an ordered tuple of elemental symbols, and values of InteractionFunction objects.

Return type