AFMM: A molecular mechanics force field vibrational parametrization program

Published: 1 April 2005| Version 1 | DOI: 10.17632/65dvpkdrvs.1
A.C. Vaiana, Z. Cournia, I.B. Costescu, J.C. Smith


Abstract AFMM (Automated Frequency Matching Method) is a program package for molecular mechanics force field parametrization. The method used fits the molecular mechanics potential function to both vibrational frequencies and eigenvector projections derived from quantum chemical calculations. The program optimizes an initial parameter set (either pre-existing or using chemically-reasonable estimation) by iteratively changing them until the optimal fit with the reference set is obtained. By implementin... Title of program: AFMM Catalogue Id: ADUZ_v1_0 Nature of problem Molecular mechanics force field parametrization. Versions of this program held in the CPC repository in Mendeley Data ADUZ_v1_0; AFMM; 10.1016/j.cpc.2004.12.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics