1 Guide to installation of the UNRES package and its components
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7 The most convenient way to install the package is using Cmake, as described
8 in section 2. If your system does not run the required version of Cmake or
9 installation does not work, do step-by-step compilation of the components
10 of the package, as described in section 3.
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13 2. Installation using cmake
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18 -- CMake 2.8.0 or later
23 === Basic Installation ===
25 These instructions give a very basic overview of how to configure, compile and
26 install UNRESPACK on most systems. If you are using unique install locations
27 and/or libraries that are not automatically detected please consult the 'Advanced'
30 1. Create a 'build' directory in the package source directory.
35 2. Configure the build system
50 The build system (CMake) provides mechanisms for specifying non-standard
54 Compilers & installation
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57 -DCMAKE_Fortran_COMPILER=xxx equal to name of Fortran Compiler you wish to use
60 -DCMAKE_INSTALL_PREFIX=xxx specify the binaries installation prefix
61 (default UNRESPACK_source_dir/bin)
66 -DUNRES_MD_FF=xxx compiles the MD versions with given force field.
67 Options are: GAB, E0LL2Y. Default: GAB
69 -DUNRES_CSA_FF=xxx compiles the CSA versions with given force field
70 Options are: CASP3, ALPHA, BETA, ALPHABETA, CASP5, 3P, 4P. Default: 4P.
72 Please read the online documentation on force fields available at
73 http://unres.eu/unres#SECTION00090000000000000000
79 MPI implementation on your system should be automatically detected ("MPI Found"
80 message after runing cmake). If not you have two options:
82 1. Try setting the path to you MPI wrapper implementation
84 -DMPI_Fortran_COMPILER=xxx MPI wrapper
86 2. If option 1 fails or your MPI implementation does not come with a compiler wrapper
87 try setting both the MPI include and library paths manually. This will circumvent
88 autodetection entirely.
90 -DMPI_Fortran_INCLUDE_PATH=xxx
91 -DMPI_Fortran_LIBRARY="xxx"