Computer Physics Communications Program Library

Programs in Physics & Physical Chemistry

PROGRAM SUMMARY

Manuscript Title: AFMM: A Molecular Mechanics Force Field Vibrational Parametrization Program.
Authors: A.C. Vaiana, Z. Cournia, I.B. Costescu, J.C. Smith
Program title: AFMM
Catalogue identifier: ADUZ
Journal reference: Comput. Phys. Commun. 167(2005)34
Programming language: Python.
Computer: x86 PC, SGI, Sun Microsystems.
Operating system: GNU/Linux, BSD, IRIX, Solaris.
RAM: 10 MBytes
Word size: 32 or 64 bits
Keywords: Molecular mechanics, Force field parametrization, parameter optimization, normal mode analysis.
PACS: 87.15, 87.10, 02.70.N, 33.20.Tp.
Classification: 16.3.
External routines: CHARMM [1].
Nature of problem: Molecular mechanics force field parametrization.
Solution method: Fitting of the molecular mechanics potential to normal modes derived from quantum chemical calculations. The missing force field parameters are optimizzed via a merit function to obtain the optimal fit with the reference quantum mechanical set.
Running time: 24 hours. (The test run described in the manuscript takes about 1 minute).
References:
[1]	B. R. Brooks, Bruccoleri, B.D. Olafson, D. J. States, S. Swaminathan, M. Karplus, CHARRM: A program for Macromolecular Energy, Minimization and Dynamics Calculations., J. Comp. Biol. 4 (1983) 187.