AFMM: A molecular mechanics force field vibrational parametrization program
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资源简介：
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)
创建时间：
2005-04-01
