<?xml version="1.0" encoding="UTF-8"?> <!DOCTYPE pkgmetadata SYSTEM "https://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>