gentoo-overlay/sci-chemistry/mmtk/metadata.xml

<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
	<herd>sci-chemistry</herd>
	<maintainer>
		<email>jlec@gentoo.org</email>
	</maintainer>
	<longdescription>
The Molecular Modelling Toolkit (MMTK) is an Open Source program library for 
molecular simulation applications. In addition to providing ready-to-use 
implementations of standard algorithms, MMTK serves as a code basis that can be
easily extended and modified to deal with standard and non-standard problems 
in molecular simulations.

The three most common usage patterns of MMTK are

Writing Python scripts that make use of MMTK functions for standard simulation 
and modelling applications. This is similar to using other simulation packages 
with a scripting language (i.e. CHARMM or Gromos), but with the added 
advantage of having access to lots of useful Python modules from elsewhere. 
The example section shows what such scripts look like.
Writing modules that interact closely with MMTK (and perhaps other packages) 
to solve problems for which no standard solution exists. For example, adding 
a particular force field term or a particular simulation or analysis 
algorithm. There is not much competition for MMTK in that domain.
Writing application programs in Python that use MMTK internally, for users that 
do not need to know anything about such internals. Those programs can provide 
easy-to-use graphical interfaces (see e.g. DomainFinder and nMOLDYN) or be 
integrated into a Web service (see e.g. WEBnm@).
</longdescription>
</pkgmetadata>