The Carbohydrate Solution Force Field (CSFF)
M. Kuttel and J. W. Brady and K. J. Naidoo. “Carbohydrate Solution Simulations: Producing a Force Field with Experimentally Consistent Primary Alcohol Rotational Frequencies and Populations”, J. Comput. Chem. 2002, 23, 1236-1243.
Find the Topology and Parameter Files at https://bitbucket.org/scientificomputing/csff
The Metal Solution Force Field (MSFF)
Richard P. Matthews and Kevin J. Naidoo. “Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations”, J. Phys. Chem. B. 2010, 114(21), 7286-7293.
Find the example CHARMM input, topology and parameters at https://bitbucket.org/scientificomputing/msff
CHARMM Ferriheme Force Field
D. Kuter, V Streltzov, N Davydova, GA Venter, KJ Naidoo and TJ Egan. “Molecular Structures and Solvation of Free Monomeric and Dimeric Ferriheme in Aqueous Solution: Insights from Molecular Dynamics Simulations and Extended X-ray Absorption Fine Structure Spectroscopy”, Inorg. Chem., 2014 Oct.
Find the example CHARMM input, topology and parameters at https://bitbucket.org/scientificomputing/ferriheme
SCRU has parameterised semi-empirical quantum force fields in order to improve their behaviour for chemical glycobiology. These new parameter sets are called AM1d-CB1, AM1*-CB1.
For information on the molecular sets and protocols used in the parameterisation can be found in the following paper : (paper still under review, to be updated shortly)
The parameter sets are available at https://bitbucket.org/scientificomputing/am1dcb1