Gentoo Packages /category/sci-chemistry/

The ultimate molecular dynamics simulation package

*gromacs-4.0 (12 Oct 2008)
12 Oct 2008; Jeff Gardner (je_fro) +gromacs-4.0.ebuild:
Latest version, closing bug #241474 thanks to Alexey Shvetsov

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
4.0	~	~				~	~	~
3.3.3	~	~				~	~	~
3.3.1-r1	+	+				+	+	+

sci-chemistry

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Software for evaluating the electrostatic properties of nanoscale biomolecular systems

*apbs-1.0.0-r1 (11 Oct 2008)
11 Oct 2008; Markus Dittrich (markusle)
+files/apbs-1.0.0-LDFLAGS.patch,
files/apbs-1.0.0-install-fix.patch, -apbs-1.0.0.ebuild,
+apbs-1.0.0-r1.ebuild:
Version bump to pull in updated patch fixing bad install location
for docs (see bug #241316). Added patch for ignored LDFLAGS.

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
1.0.0-r1		~			~			~
0.5.1		~			~			~
0.5.0		~			~			~

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sci-chemistry/pdb2pqr

pdb2pqr is an automated pipeline for performing Poisson-Boltzmann electrostatics calculations

11 Oct 2008; Markus Dittrich (markusle) pdb2pqr-1.1.2.ebuild:
Added numpy dependency to stable ebuild as well (see bug #241178).

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
1.3.0		~						~
1.2.1		~						~
1.1.2		+						+

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sci-chemistry/gtk-gamess

GTK-GAMESS is a graphical frontend for GAMESS, a General Atomic and Molecular Electronic Structure System

10 Oct 2008; Diego Pettenò (flameeyes) gtk-gamess-2.00.ebuild:
Fix build dependencies.

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
2.00								~

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Versatile, SHELX-97 compatible, multipurpose crystallographic tool

07 Oct 2008; Markus Dittrich (markusle) platon-20080725.ebuild:
Removed linking against -lf2c with gfortran since platon misbehaves
otherwise (fixes bug #240238). Thanks much to Honza Macháček
<Hloupy.Honza@centrum.cz> for his suggested improvements.

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
20080725		~			~			~
20080702					~			~

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Jmol is a java molecular viever for 3-D chemical structures.

05 Oct 2008; Petteri Räty (betelgeuse) jmol-11.0.3-r1.ebuild:
Add slot deps.

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
11.0.3-r1		~						~

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sci-chemistry/avogadro

Advanced molecular editor that uses Qt4 and OpenGL

22 Sep 2008; Markus Dittrich (markusle) avogadro-0.8.1.ebuild:
Changed Qt dependency to version 4.3.4 or newer (fixes bug #237543).

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
0.8.1		~						~
0.8.0		~						~
0.6.1		~						~

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sci-chemistry/gchemutils

C++ classes and Gtk+-2 widgets related to chemistry

27 Aug 2008; Jeff Gardner (je_fro) gchemutils-0.8.7.ebuild:
goffice and libgsf need to be built with USE=gnome. check in pkg_setup and
die if this isn't the case Thanks to Robert Bridge in bug #224261.

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
0.8.7		~						~

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Crystallography and NMR System

20 Aug 2008; Donnie Berkholz (dberkholz) ; cns-1.2.1.ebuild:
Only append -fopenmp to FFLAGS, not all compiler flags.

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
1.2.1		~			~			~
1.2-r1					~			~
1.2					~			~
1.1					+			+

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A Python-extensible molecular graphics system.

*pymol-1.1-r1 (13 Aug 2008)
13 Aug 2008; Jeff Gardner (je_fro)
+files/1.1/pymol-1.1-r1-shaders.patch, +files/1.1/nosplash-gentoo.patch,
+files/1.1/pymol-1.1-r1-data-path.patch, +files/1.1/apbs-070604.patch.bz2,
+pymol-1.1-r1.ebuild:
Version bump, thanks to jschmitz and hodak for the kick in the pants :)

	alpha	amd64	hppa	ia64	ppc	ppc64	sparc	x86
1.1-r1		~						~
1.0-r1		~			~			~
0.99_rc10		+			+			+

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