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It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers.
This package contains header files and static libraries for development purposes, plus sample Makefiles. Development components for MPI-enabled GROMACS builds also require their respective packages.
Once installed, this directory contains a Makefile and a small program that you could use as a template when writing your own analysis software. A Makefile.arch is created for each architecture you install with the correct paths and libraries. You will have to link (or copy) the correct makefile to "Makefile" or use the -f option to gmake in order to select a makefile. ---------------------- more»
gromacs (4.5.5-2) unstable; urgency=low [ Andreas Tille ] * debian/upstream: - copied citations from tasks/bio to debian/upstream - make last citation conform to BibTeX syntax [ Nicholas Breen ] * Update to current release-4.5-patches git (f361fa9c) via addition of patches/10_release-4.5-patches.patch. * source/format: Move to 3.0 (quilt). Adjust patches accordingly. * more»
This Debian-packaged version of GROMACS was assembled by Nicholas Breen <firstname.lastname@example.org> from the original sources at http://www.gromacs.org/ . There have been a number of key GROMACS developers across its history. The current developers are: * David van der Spoel <email@example.com> * Berk Hess <firstname.lastname@example.org> * Erik Lindahl <email@example.com> Former contributors include: more»