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32 lines
1.6 KiB
32 lines
1.6 KiB
<?xml version="1.0" encoding="UTF-8"?>
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<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
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<pkgmetadata>
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<herd>sci-chemistry</herd>
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<maintainer>
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<email>jlec@gentoo.org</email>
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</maintainer>
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<longdescription>
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The Molecular Modelling Toolkit (MMTK) is an Open Source program library for
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molecular simulation applications. In addition to providing ready-to-use
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implementations of standard algorithms, MMTK serves as a code basis that can be
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easily extended and modified to deal with standard and non-standard problems
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in molecular simulations.
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The three most common usage patterns of MMTK are
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Writing Python scripts that make use of MMTK functions for standard simulation
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and modelling applications. This is similar to using other simulation packages
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with a scripting language (i.e. CHARMM or Gromos), but with the added
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advantage of having access to lots of useful Python modules from elsewhere.
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The example section shows what such scripts look like.
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Writing modules that interact closely with MMTK (and perhaps other packages)
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to solve problems for which no standard solution exists. For example, adding
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a particular force field term or a particular simulation or analysis
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algorithm. There is not much competition for MMTK in that domain.
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Writing application programs in Python that use MMTK internally, for users that
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do not need to know anything about such internals. Those programs can provide
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easy-to-use graphical interfaces (see e.g. DomainFinder and nMOLDYN) or be
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integrated into a Web service (see e.g. WEBnm@).
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</longdescription>
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</pkgmetadata>
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