Rasmussen force field

Niketic S R and K Rasmussen 1977. The Consistent Force Field A Documentation. Berlin, Springer-Verlag... 

Rasmussen TD, Ren PY, Ponder JW, Jensen F (2007) Force field modeling of conformational energies importance of multipole moments and intramolecular polarization. Int J Quant Chem... 

Three MM programs are reported to be able to handle metal chelates (Table 10). Those originating from Boyd s force field do not consider nonbonded interactions beyond 1.2 times the sum of the van der Waals radii (218-221). Rasmussen s version of CFF is much more sophisticated (33,222). However, none of them explicitly considers induced bond dipoles in chelate ions that contain a number of highly polar bonds. This is probably why the previous calculations of metal chelates only compare closely related isomeric structures having the same metal ion. 

Niketic, S. R. Rasmussen, K. R. The Consistent Force Field, Lecture Notes in Chemistry 3, Springer, Heidelberg (1977). 

A series of simplified force fields was created by Rasmussen et al. [56, 57]. The PEF400 [58] and PEF300 (potential energy function) and variants here of are used for the calculation of disaccharides and monosaccharides (cf. below). The parametri-sation of this force field program includes atomic charges which (in variant PEF422) differ for the anomeric carbon and the other carbon atoms. The parametrization is obtained from ab initio calculations. 

Cellobiose is also in the focus of interest with respect to its conformational features. Rasmussen et al. [87] used the PEF300 force field program and they calculated for P-D-cellobiose five conformers at the glycosidic bond within 3 kcal/mol, namely... 

This form was originally proposed by Nike tic and Rasmussen (NR) in their version of the CFF force field [79]. The NR potential can be characterized as a softer potential than the Morse one in the following sense. Two potentials are both three-parametric so that a one-to-one correspondence can be established between them by proclaiming the potentials of the two forms to be equivalent if the well depth, minimum position, and elasticity constants Knr and KM expressed through the a, 6, and c parameters of the NR potential eq. (4.117) or the D0 and a parameters of the Morse potential, respectively, coincide ... 

Volume 3 S.RNiketic, K. Rasmussen The Consistent Force Field. A Documentation. 1977. 

Niketic SR and Rasmussen K (1997) The consistent force field a documentation. Lectures Notes in Chemistry 3, Springer-Verlag, p. 212 Berlin... 

Melberg S, Rasmussen K (1980) Conformations of disaccharides by empirical force-field calculations. Part III. jSGentiobiose. Carbohydr Res 78 215 -224... 

S. R. Niketic and K. Rasmussen, The Consistent force Field A Documentation, Vol. 3, Springer-Verlag, Berlin, 1977. 

S. Melberg and K. Rasmussen, A simplified force field for glucopyranose. Acta Chem. Scand. A, 32 (1978) 187. 

Analytical expressions for the derivatives of the other terms that are commonly found in force fields are also available [Niketic and Rasmussen 1977]. Similar expressions must be derived from scratch when new functional forms are developed. 

---