Welcome to the official version of GROMACS!
-There are no significant changes to the installation or use between version
-3.1 and 3.0, so if you're already used to 3.0 you can just go ahead and update.
-A lot of things changed with version 3.0, though. Not only is the code
-significantly faster, but we also introduced a completely new installation
-process and licensed the package under the GPL (see the COPYING file).
-
If you are familiar with unix, it should be fairly trivial to compile and
install GROMACS. Installation instructions are available in the INSTALL file,
and a more extended step-by-step guide can be found on http://www.gromacs.org .
included in the main distribution. We'll be happy to consider any decent
code. If it's a separate program it can probably be included in the contrib
directory straight away (not supported by us), but for major changes in the
-main code we appreciate if you first test that it works with MPI,
-double precision, fortran code, etc.
+main code we appreciate if you first test that it works with (and without)
+MPI, threads, double precision, etc.
If you still want to distribute a modified version or use part of GROMACS
in your own program, remember that the entire modified must be licensed
H.J.C. Berendsen, D. van der Spoel and R. van Drunen
Comp. Phys. Comm. 91, 43-56 (1995)
-* GROMACS 3.0: A package for molecular simulation and trajectory analysis
- Erik Lindahl, Berk Hess and David van der Spoel
- J. Mol. Mod. 7, 306-317 (2001)
+* GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
+ molecular simulation
+ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
+ J. Chem. Theory Comput. 4 (2008) pp. 435-447
There are a lot of cool features we'd like to include in future versions,
but our resources are limited. All kinds of donations are welcome, both in
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff