Name: packmol Version: 1.1.2.023 Release: 1%{?dist} Summary: Packing optimization for molecular dynamics simulations Group: Applications/Engineering License: GPLv2+ URL: http://www.ime.unicamp.br/~martinez/packmol/ Source0: http://packmol.googlecode.com/files/packmol-%{version}.tar.gz # CMake file for compiling project, sent upstream. Source1: packmol-CMakeLists.txt BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) BuildRequires: cmake BuildRequires: gcc-gfortran %description Packmol creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. The packing guarantees that short range repulsive interactions do not disrupt the simulations. The great variety of types of spatial constraints that can be attributed to the molecules, or atoms within the molecules, makes it easy to create ordered systems, such as lamellar, spherical or tubular lipid layers. The user must provide only the coordinates of one molecule of each type, the number of molecules of each type and the spatial constraints that each type of molecule must satisfy. The package is compatible with input files of PDB, TINKER, XYZ and MOLDY formats. %prep %setup -q -n %{name} cp -a %{SOURCE1} CMakeLists.txt find . -name \*.o -delete %build export FC=gfortran mkdir ser;cd ser %cmake -DUSE_OPENMP=OFF .. make %{?_smp_mflags} cd .. # Parallel version segfaults; reported upstream. #mkdir par; cd par #cmake -DUSE_OPENMP=ON .. #make %{?_smp_mflags} #cd .. %install rm -rf %{buildroot} install -D -p -m 755 ser/packmol %{buildroot}%{_bindir}/packmol #install -D -p -m 755 par/ppackmol %{buildroot}%{_bindir}/ppackmol install -D -p -m 755 solvate.tcl %{buildroot}%{_bindir}/packmol_solvate %clean rm -rf %{buildroot} %files %defattr(-,root,root,-) %doc AUTHORS LICENSE COPYING %{_bindir}/packmol #%{_bindir}/ppackmol %{_bindir}/packmol_solvate %changelog * Mon Jan 23 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 1.1.2.023-1 - Update to 1.1.2.023. * Sat Jan 21 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 1.1.2.017-1 - Update to 1.1.2.017. * Tue Sep 27 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 1.1.1.258-1 - Initial release.