Atom-Type Description Language: a universal language to recognize atom types implemented in the VEGA program
Articolo
Data di Pubblicazione:
2003
Citazione:
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]
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).
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Force fields; Atom type assignment; Atomic parametrization
Elenco autori:
A. Pedretti, L. Villa, G. Vistoli
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