/usr/share/gromacs/template/README is in libgromacs-dev 5.1.2-1ubuntu1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 | Once installed, this directory contains CMakelist.txt,
Makefile.pkg and a small program that you could use as
a template when writing your own analysis software.
Further explanation for the template code can be found
in the Doxygen documentation (link to the latest development
version):
<http://jenkins.gromacs.org/job/Documentation_Gerrit_Nightly/javadoc/doxygen/html-user/page_analysistemplate.xhtml>
The CMakelist.txt can be used together with cmake to
build the template program:
$ source /path/to/GMXRC
$ cmake /path/to/template
Alternatively, setting CMAKE_PREFIX_PATH will direct cmake
to find a particular GROMACS installation.
The Makefile.pkg can be used if cmake is unavailable. It
makes use of pkg-config to build the template program:
$ source /path/to/GMXRC
$ make -f Makefile.pkg
You will need to make sure that you use a sufficiently similar C++
compiler and C++ Standard Library as the one that was used for
compiling GROMACS, preferably the same one. Boost headers used to
compile GROMACS are also required, and are automatically added to
the include path by both of the above build systems.
See the Doxygen documentation for using GROMACS as a library for
more details about the build system used to build the template, as
well as its limitations (link to the latest development version):
<http://jenkins.gromacs.org/job/Documentation_Gerrit_Nightly/javadoc/doxygen/html-user/page_usinglibrary.xhtml>
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If you are reading this in the distribution directory,
remember that CMakelist.txt.template will be renamed to
CMakelist.txt during the installation.
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