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Antechamber Antechamber is a set of auxiliary programs for molecular mechanic (MM) studies developed by Junme Wang. This software package is devoted to solve the following problems during the MM calculations: (1) recognizing the atom type; (2) recognizing bond type; (2) judging the atomic equivalence; (3) generating residue topology file; (4) finding missing force field parameters and supplying reasonable and similar substitutes. 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 may be useful outside the Amber family of programs as well. Now, the antechamber was used to define the atom types for the development of the ADME models. Download: The www Link of Antechamber Operation system: Linux and unix Reference [1]. Junmei Wang, Wei Wang , Peter A. Kollman, David A. Case, Automatic atom type and bond type perception in molecular mechanical calculations, Journal of Molecular Graphics and Modelling,2006, (in press). |
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