MTKPP.MARTINPETERS.IE

MTK++

MTK Latest version: 0.2.0. MTK was designed from the ground up to be used in areas of in silico. The core of the MTK package is the Molecule library. This contains all molecule information like atoms, submolecules, conformers, bonds, angles, torsions, rings, etc. The Parsers library contains classes to read and write molecular file types. XYZ, MOL, MOL2, PDB, SDF file formats are supported. The MM library contains classes and functions to carry out Molecular Mechanics calculations. Currently the AMBE...

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MTK++ | mtkpp.martinpeters.ie Reviews

<META> DESCRIPTION

MTK Latest version: 0.2.0. MTK was designed from the ground up to be used in areas of in silico. The core of the MTK package is the Molecule library. This contains all molecule information like atoms, submolecules, conformers, bonds, angles, torsions, rings, etc. The Parsers library contains classes to read and write molecular file types. XYZ, MOL, MOL2, PDB, SDF file formats are supported. The MM library contains classes and functions to carry out Molecular Mechanics calculations. Currently the AMBE...

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1 main page

2 related pages

3 namespaces

4 classes

5 files

6 directories

7 getting started

8 installation

9 users' guide

10 tutorial

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MTK++ | mtkpp.martinpeters.ie Reviews

https://mtkpp.martinpeters.ie

MTK Latest version: 0.2.0. MTK was designed from the ground up to be used in areas of in silico. The core of the MTK package is the Molecule library. This contains all molecule information like atoms, submolecules, conformers, bonds, angles, torsions, rings, etc. The Parsers library contains classes to read and write molecular file types. XYZ, MOL, MOL2, PDB, SDF file formats are supported. The MM library contains classes and functions to carry out Molecular Mechanics calculations. Currently the AMBE...

INTERNAL PAGES

mtkpp.martinpeters.ie

1

MTK++

http://mtkpp.martinpeters.ie/bondTypeDetermination.html

MTK Latest version: 0.2.0. There are two algorithms implemented to preceive atom hybridizations, bond order and formal charge. The first is the Meng algorithm published in 1991. (. J Comp. Chem. The second and default algorithm used is in close agreement with that published by Labute in 2005. (. J Chem. Inf. Comput. Sci. Denote the 3D coordinates of n atoms with atomic number. Number of bonded atoms,. Is set to k if k 2 otherwise,. Is the number of positive eigenvalues of. Step 1: D values. Atoms are set...

2

MTK++

http://mtkpp.martinpeters.ie/installation.html

MTK Latest version: 0.2.0. The MTK package relies on the user having the following installed. Basic Linear Algebra Subprograms (BLAS). Linear Algebra PACKage (LAPACK). Boost 1.33.0. Xerces 2.7.0. The following are required to generate the html documentation. Obtaining the MTK Source Codes. MTK Configuration, Compilation and Installation. Assuming that you have already downloaded the latest MTK sources, untar and gunzip the sources, and enter the unpacked directory:. Gzip -cd MTKpp- VERSION. Finally, you ...

3

MTK++

http://mtkpp.martinpeters.ie/files.html

MTK Latest version: 0.2.0. Here is a list of all files with brief descriptions:. Parses AMBER antechamber files. Parses AMBER antechamber files. AMBER angle energy and gradient. AMBER angle energy and gradient. AMBER bond energy and gradient. AMBER bond energy and gradient. AMBER improper energy and gradient. AMBER improper energy and gradient. AMBER non-bonded energy and gradient. AMBER non-bonded energy and gradient. Parses amber prmtop/crd files. Parses amber prmtop/crd files. Container of atom types.

4

MTK++

http://mtkpp.martinpeters.ie/Acknowledgements.html

MTK Latest version: 0.2.0. The authors would like to thank Kennie for providing support. Also, we would like to thank the NIH and NSF for providing funding. Generated on Fri Dec 23 2011 09:28:54 for MTK by Doxygen.

5

MTK++

http://mtkpp.martinpeters.ie/documentation.html

MTK Latest version: 0.2.0. All classes in MTK should be properly documented with Doxygen comments in include (`.h') files. Source (`.cpp') files should be documented according to a normal standard for well documented C code. An example of how the interface of a class shall be documented in MTK is shown here:. Brief Brief description of My Class here Detailed description of My Class here. With example code if needed. */ class My Class { public: /! Generated on Fri Dec 23 2011 09:28:54 for MTK by Doxygen.

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merzgroup.org

Software - Merz Research Group

http://www.merzgroup.org/software.html

Below we list software generated within the Merz group and in collaboration with other groups. AMBER and MCPB/MTK (via AMBER Tools) are available on the AMBER website. If you are interested in any of the other codes please contact us. Create a free website. Create your own free website. Start your own free website. A surprisingly easy drag and drop site creator. Learn more.

merzgroup.org

MTK++/MCPB - Merz Research Group

http://www.merzgroup.org/mtkmcpb.html

Metal Ion Force Field Builder MCPB and MTK. Interested in building a bonded metal ion force field compatible with AMBER? MTK and MCPB are designed to facilitate this process. The only caveat is that you should test any model generated using these tools before using it extensively in MD simulations! The details of this software suite are contained in the first manuscript and examples of its use are given in the remaining publication. See the manuals for more details on using the software. A surprisingly e...

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mtkpp.martinpeters.ie

MTK++

MTK Latest version: 0.2.0. MTK was designed from the ground up to be used in areas of in silico. The core of the MTK package is the Molecule library. This contains all molecule information like atoms, submolecules, conformers, bonds, angles, torsions, rings, etc. The Parsers library contains classes to read and write molecular file types. XYZ, MOL, MOL2, PDB, SDF file formats are supported. The MM library contains classes and functions to carry out Molecular Mechanics calculations. Currently the AMBE...

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