MKTOP: a program for automatic construction of molecular topologies

Molecular mechanics methods are widely-used for simulations of biomolecules. A molecular topology file containing all atom types, which depend on the chemical environment, must be constructed. MKTOP is a free-software capable of automatic atom type recognition and construction of molecular topologie...

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Bibliographic Details
Published in:Journal of the Brazilian Chemical Society 2008, Vol.19 (7), p.1433-1435
Main Authors: Ribeiro, André A. S. T., Horta, Bruno A. C., Alencastro, Ricardo B. de
Format: Article
Language:English
Subjects:
CHEMISTRY, MULTIDISCIPLINARY
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Summary:Molecular mechanics methods are widely-used for simulations of biomolecules. A molecular topology file containing all atom types, which depend on the chemical environment, must be constructed. MKTOP is a free-software capable of automatic atom type recognition and construction of molecular topologies for GROMACS, being a useful tool for its users.
ISSN:0103-5053
1678-4790
DOI:10.1590/S0103-50532008000700031