%0 Journal Article
%T MKTOP: a program for automatic construction of molecular topologies
%A Ribeiro
%A Andr¨¦ A. S. T.
%A Horta
%A Bruno A. C.
%A Alencastro
%A Ricardo B. de
%J Journal of the Brazilian Chemical Society
%D 2008
%I Sociedade Brasileira de Qu¨ªmica, SBQ
%R 10.1590/S0103-50532008000700031
%X 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.
%K molecular mechanics
%K atom-type recognition
%K molecular topology
%K gromacs
%K opls.
%U http://www.scielo.br/scielo.php?script=sci_abstract&pid=S0103-50532008000700031&lng=en&nrm=iso&tlng=en