The atom-type description language (ATDL) is a universal language used to describe and recognize the atom types from chemical connectivity. In this paper the ATDL approach specifications are reported with several examples. To date, this language is implemented in VEGA (http://www.ddl.unimi.it), a multipurpose program able to convert and manage several molecular file formats. This software uses the ATDL to assign the correct atom types in order to help several functions (file format conversion, molecular properties calculation, surface mapping and interaction energy analysis).

Atom-Type Description Language: a universal language to recognize atom types implemented in the VEGA program / A. Pedretti,L. Villa,G. Vistoli. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - 109:4(2003), pp. 229-232. [10.1007/s00214-002-0402-6]

Atom-Type Description Language: a universal language to recognize atom types implemented in the VEGA program

A. Pedretti
Primo
;
L. Villa
Secondo
;
G. Vistoli
Ultimo
2003

Abstract

The atom-type description language (ATDL) is a universal language used to describe and recognize the atom types from chemical connectivity. In this paper the ATDL approach specifications are reported with several examples. To date, this language is implemented in VEGA (http://www.ddl.unimi.it), a multipurpose program able to convert and manage several molecular file formats. This software uses the ATDL to assign the correct atom types in order to help several functions (file format conversion, molecular properties calculation, surface mapping and interaction energy analysis).
Force fields; Atom type assignment; Atomic parametrization
Settore CHIM/08 - Chimica Farmaceutica
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/184760
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