A module for defining the SPCE forcefield
This definition of the SPCE 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, SPCE itself is a rigid model, and in order to replicate this a constraint algorithm should be used for all Bond and BondAngle objects.
- Parameters (excluding bond strengths) are from:
The missing term in effective pair potentials H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma J. Phys. Chem. 1987, 91, 24, 6269–6271
- The strengths provided are the same as those used for SPC, 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.SPCE.SPCE
SPCE force field - LJ, Coulombic, fixed bond lengths and angles