BrianMoths/topotools
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VMD topotools package. Version 1.6 Copyright (c) 2009,2010,2011,2012,2013,2014,2015 by Axel Kohlmeyer <akohlmey@gmail.com> ------------------- A collection of Tcl commands to manipulate, build, read and write topologies (i.e. bonds, angles, dihedrals, etc. and their corresponding properties (type, order, etc.). Updated and bugfix versions are also available from: http://sites.google.com/site/akohlmey/software/topotools and: https://github.com/akohlmey/topotools That page also links to tutorials demonstrating the use of the package for different purposes. Please report any problems, bugs, suggestions, inquiries or code contributions to the github hosted SCM page at: https://github.com/akohlmey/topotools/issues This package contains contributed features from: - Josh Vermaas (fully working gromacs topology files for CHARMM) - Konstantin W (replicatemols for non-orthogonal cells) TODO: - improve "topo setbonds" to be more efficient for large sets of bonds to be added. - topo copybonds <fromsel> <tosel> - topo guessbonds <sel> (use bondsrecalc and restore bonds outside the selection) - support for generating and replicating bonds across periodic boundaries (for molecular crystal models). - better documentation - more tools to read/write custom topology files (e.g. gromacs top?, amber parmtop?) - API to read/parse/store force field database information.