Name: | gromacs |
---|---|
Version: | 2016.4 |
Release: | 1.el7 |
Architecture: | x86_64 |
Group: | Unspecified |
Size: | 724979 |
License: | GPLv2+ |
RPM: | gromacs-2016.4-1.el7.x86_64.rpm |
Source RPM: | gromacs-2016.4-1.el7.src.rpm |
Build Date: | Mon Oct 30 2017 |
Build Host: | x86-ol7-builder-03.us.oracle.com |
Vendor: | Oracle America |
URL: | http://www.gromacs.org |
Summary: | Fast, Free and Flexible Molecular Dynamics |
Description: | GROMACS is a versatile and extremely well optimized package to perform molecular dynamics computer simulations and subsequent trajectory analysis. It is developed for bio-molecules like proteins, but the extremely high performance means it is used also in several other field like polymer chemistry and solid state physics. This package provides single and double precision binaries. The documentation is in the package gromacs-common. mdrun has been compiled with thread parallellization, so it runs in parallel on shared memory systems. If you want to run on a cluster, you probably want to install one of the MPI parallellized packages. N.B. All binaries have names starting with g_, for example mdrun has been renamed to g_mdrun. |
- Update to 2016.4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
- Update to 2016.3
- Update to 2016.2 - Drop boost dependency, not uses anymore - Drop gromacs-tng.patch, made it upstream
- Rebuilt for Boost 1.63
- fixed wording description - drop dangerous GMXRC* - not needed when installed in /usr would prepent /usr/lib in LD_LIBRARY_PATH -drop otherwise empty zsh/csh package as actual completion is done in 2016 nothing left in package after removing GMXRC.* - fix location of bash-completion - added GMX_USE_RDTSCP=OFF for docker, which has not support of rdtscp yet
- Update to 2016.1 - Drop gromacs-use-system-lmfit.patch, made it upstream - Update gromacs-tng.patch, https://gerrit.gromacs.org/#/c/6319/
- Rebuild for openmpi 2.0
- update to 2016 release - drop upstreamed patches - fix build with system lmfit - fix build with bundled tng removed - drop pocl from BuildRequires, it's not required to build - enable OpenCL on all arches (except ppc64le, where it's still failing)