/usr/share/gromacs/template/README is in libgromacs-dev 2018.1-1.
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 | 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:
<http://manual.gromacs.org/documentation/2018.1/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 the same C++ compiler
and C++ Standard Library as the one that was used for compiling
GROMACS.
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:
<http://manual.gromacs.org/documentation/2018.1/doxygen/html-user/page_usinglibrary.xhtml>
Note in particular that the CMake mechanism does not work if GROMACS
was built with GMX_BUILD_OWN_FFTW=ON.
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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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