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ANTECHAMBER: an accessory software package for molecular mechanical calculations

Journal article published in 2000 by Junmei M. Wang ORCID, Wei Wang, Peter A. Kollman, David A. Case
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

We present a set of auxiliary programs for molecular mechanics studies on a wide class of organic molecules. This software package is devoted to solve the following problems: (1) identifying bond and atom types; (2) judging atomic equivalence; (3) generating residue topology files; and (4) finding missing force field parameters and supplying reasonable suggestions. As an accessory module in the AMBER 7 and AMBER 8 packages, antechamber can generate input automatically for most organic molecules in a database. The algorithms behind these manipulations are presented here, and may be useful outside the Amber family of programs as well.