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Ghemical relies on external code to provide the quantum-mechanical calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package (Public Domain), and are included in the package. The MPQC package is used to provide ab initio methods: the methods based on Hartree-Fock theory are currently supported with basis sets ranging from STO-3G to 6-31G**.
ghemical for Debian ------------------- As ghemical uses OpenGL, you probably have to uncomment the line # Load "glx" in your /etc/X11/xorg.conf. -- The debichem team <firstname.lastname@example.org>, 03 Oct 2008
GHEMICAL(1) GHEMICAL(1) NAME ghemical - framework for molecular modelling SYNOPSIS ghemical [options] files DESCRIPTION ghemical is a GNOME-based program for molecular modelling. See the online help manual for further information. OPTIONS Apart from the common GTK+ options, ghemical understands the fol more»
ghemical (3.0.0-1+b1) sid; urgency=low * Binary-only non-maintainer upload for s390x; no source changes. * Rebuild against mpi-defaults 1.0.1 -- s390/s390x Build Daemon (zandonai) <email@example.com> Wed, 28 Mar 2012 20:27:10 +0000 ghemical (3.0.0-1) unstable; urgency=low * New upstream release. * debian/control (Build-Depends): Dropped dpatch. Increased libghemi more»
2011-09-14 17:14 thassine * Makefile.in, autogen.sh, configure, docs/Makefile.in, docs/user-do more»
Tommi Hassinen <firstname.lastname@example.org> is the principal author. Or at least the original one... :) more»
This package was debianized by Michael Banck <email@example.com> on Sat, 24 Nov 2001 08:53:28 +0100. I more»