21 lines
883 B
XML
21 lines
883 B
XML
<?xml version="1.0" encoding="UTF-8"?>
|
|
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
|
|
<pkgmetadata>
|
|
<maintainer type="project">
|
|
<email>sci-chemistry@gentoo.org</email>
|
|
<name>Gentoo Chemistry Project</name>
|
|
</maintainer>
|
|
<longdescription>
|
|
Ghemical supports both quantum-mechanics (semi-empirical and ab initio) models
|
|
and molecular mechanics models (there is an experimental Tripos 5.2-like force
|
|
field for organic molecules). Also a tool for reduced protein models is
|
|
included. Geometry optimization, molecular dynamics and a large set of
|
|
visualization tools are currently available.
|
|
</longdescription>
|
|
<use>
|
|
<flag name="mopac7">Use <pkg>sci-chemistry/mopac7</pkg> for semi-empirical
|
|
calculations</flag>
|
|
<flag name="mpqc">Use <pkg>sci-chemistry/mpqc</pkg> for quantum-mechanical
|
|
calculations</flag>
|
|
</use>
|
|
</pkgmetadata>
|