gromacs-2018.1-lp150.1.10.x86_64.rpm


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Description

gromacs - Molecular Dynamics Package

Property Value
Distribution openSUSE Leap 15.0
Repository openSUSE Oss all
Package name gromacs
Package version 2018.1
Package release lp150.1.10
Package architecture x86_64
Package type rpm
Installed size 5.79 MB
Download size 777.90 KB
Official Mirror widehat.opensuse.org
GROMACS is a versatile and extremely well optimized package to perform
molecular dynamics computer simulations and subsequent trajectory analysis.
It is developed for biomolecules like proteins, but the extremely high
performance means it is used also in several other field like polymer chemistry
and solid state physics.

Alternatives

Package Version Architecture Repository
gromacs-2019.1-lp150.57.1.x86_64.rpm 2019.1 x86_64 Science
gromacs - - -

Requires

Name Value
/usr/bin/perl -
libc.so.6(GLIBC_2.14)(64bit) -
libgcc_s.so.1()(64bit) -
libgcc_s.so.1(GCC_3.0)(64bit) -
libgromacs.so.3()(64bit) -
libm.so.6()(64bit) -
libm.so.6(GLIBC_2.2.5)(64bit) -
libstdc++.so.6()(64bit) -
libstdc++.so.6(CXXABI_1.3)(64bit) -
libstdc++.so.6(CXXABI_1.3.3)(64bit) -
libstdc++.so.6(GLIBCXX_3.4)(64bit) -
libstdc++.so.6(GLIBCXX_3.4.21)(64bit) -

Provides

Name Value
gromacs = 2018.1-lp150.1.10
gromacs(x86-64) = 2018.1-lp150.1.10

Download

Type URL
Binary Package gromacs-2018.1-lp150.1.10.x86_64.rpm
Source Package gromacs-2018.1-lp150.1.10.src.rpm

Install Howto

Install gromacs rpm package:

# zypper install gromacs

Files

Path
/usr/bin/demux.pl
/usr/bin/gmx
/usr/bin/xplor2gmx.pl
/usr/share/gromacs/
/usr/share/gromacs/opencl/nbnxn_ocl_kernel_amd.clh
/usr/share/gromacs/opencl/nbnxn_ocl_kernel_nowarp.clh
/usr/share/gromacs/opencl/nbnxn_ocl_kernel_nvidia.clh
/usr/share/gromacs/opencl/nbnxn_ocl_kernel_pruneonly.clh
/usr/share/gromacs/opencl/nbnxn_ocl_kernel_utils.clh
/usr/share/gromacs/opencl/nbnxn_ocl_kernels.cl
/usr/share/gromacs/opencl/nbnxn_ocl_kernels.clh
/usr/share/gromacs/opencl/nbnxn_ocl_kernels_fastgen.clh
/usr/share/gromacs/opencl/nbnxn_ocl_kernels_fastgen_add_twincut.clh
/usr/share/gromacs/opencl/vectype_ops.clh
/usr/share/gromacs/top/README
/usr/share/gromacs/top/atom_nom.tbl
/usr/share/gromacs/top/atommass.dat
/usr/share/gromacs/top/bonds.dlg
/usr/share/gromacs/top/ca-shift.dat
/usr/share/gromacs/top/cb-shift.dat
/usr/share/gromacs/top/co-shift.dat
/usr/share/gromacs/top/defselection.dat
/usr/share/gromacs/top/dgsolv.dat
/usr/share/gromacs/top/edissoc.dat
/usr/share/gromacs/top/electroneg.dat
/usr/share/gromacs/top/elements.dat
/usr/share/gromacs/top/export.dlg
/usr/share/gromacs/top/ffG43a1.itp
/usr/share/gromacs/top/ffG43a2.itp
/usr/share/gromacs/top/ffG45a3.itp
/usr/share/gromacs/top/ffG53a5.itp
/usr/share/gromacs/top/ffG53a6.itp
/usr/share/gromacs/top/ffoplsaa-n.tst
/usr/share/gromacs/top/ffoplsaa.itp
/usr/share/gromacs/top/flexspc.itp
/usr/share/gromacs/top/flexspce.itp
/usr/share/gromacs/top/flexwat-ferguson.itp
/usr/share/gromacs/top/ha-shift.dat
/usr/share/gromacs/top/ions.itp
/usr/share/gromacs/top/nsfactor.dat
/usr/share/gromacs/top/phbres.dat
/usr/share/gromacs/top/ps.m2p
/usr/share/gromacs/top/random.dat
/usr/share/gromacs/top/refi_aa.dat
/usr/share/gromacs/top/residues.dtd
/usr/share/gromacs/top/residues.xml
/usr/share/gromacs/top/residuetypes.dat
/usr/share/gromacs/top/sfactor.dat
/usr/share/gromacs/top/spc.itp
/usr/share/gromacs/top/spc216.gro
/usr/share/gromacs/top/spce.itp
/usr/share/gromacs/top/specbond.dat
/usr/share/gromacs/top/ss.map
/usr/share/gromacs/top/surface.dat
/usr/share/gromacs/top/sw.itp
/usr/share/gromacs/top/table6-10.xvg
/usr/share/gromacs/top/table6-11.xvg
/usr/share/gromacs/top/table6-12.xvg
/usr/share/gromacs/top/table6-8.xvg
/usr/share/gromacs/top/table6-9.xvg
/usr/share/gromacs/top/tip3p.itp
/usr/share/gromacs/top/tip4p.gro
/usr/share/gromacs/top/tip4p.itp
/usr/share/gromacs/top/tip5p.gro
/usr/share/gromacs/top/vdw-msms.dat
/usr/share/gromacs/top/vdwradii.dat
/usr/share/gromacs/top/xlateat.dat
/usr/share/gromacs/top/amber03.ff/aminoacids.arn
/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb
/usr/share/gromacs/top/amber03.ff/aminoacids.hdb
/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb
/usr/share/gromacs/top/amber03.ff/aminoacids.r2b
/usr/share/gromacs/top/amber03.ff/aminoacids.rtp
/usr/share/gromacs/top/amber03.ff/aminoacids.vsd
/usr/share/gromacs/top/amber03.ff/atomtypes.atp
/usr/share/gromacs/top/amber03.ff/dna.arn
/usr/share/gromacs/top/amber03.ff/dna.hdb
/usr/share/gromacs/top/amber03.ff/dna.r2b
/usr/share/gromacs/top/amber03.ff/dna.rtp
/usr/share/gromacs/top/amber03.ff/ffbonded.itp
/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp
/usr/share/gromacs/top/amber03.ff/forcefield.doc
/usr/share/gromacs/top/amber03.ff/forcefield.itp
/usr/share/gromacs/top/amber03.ff/gbsa.itp
/usr/share/gromacs/top/amber03.ff/ions.itp
/usr/share/gromacs/top/amber03.ff/rna.arn
/usr/share/gromacs/top/amber03.ff/rna.hdb
/usr/share/gromacs/top/amber03.ff/rna.r2b
/usr/share/gromacs/top/amber03.ff/rna.rtp
/usr/share/gromacs/top/amber03.ff/spc.itp
/usr/share/gromacs/top/amber03.ff/spce.itp
/usr/share/gromacs/top/amber03.ff/tip3p.itp
/usr/share/gromacs/top/amber03.ff/tip4p.itp
/usr/share/gromacs/top/amber03.ff/tip4pew.itp
/usr/share/gromacs/top/amber03.ff/tip5p.itp
/usr/share/gromacs/top/amber03.ff/urea.itp
/usr/share/gromacs/top/amber03.ff/watermodels.dat
/usr/share/gromacs/top/amber94.ff/aminoacids.arn
/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb
/usr/share/gromacs/top/amber94.ff/aminoacids.hdb
/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb
/usr/share/gromacs/top/amber94.ff/aminoacids.r2b
/usr/share/gromacs/top/amber94.ff/aminoacids.rtp
/usr/share/gromacs/top/amber94.ff/aminoacids.vsd
/usr/share/gromacs/top/amber94.ff/atomtypes.atp
/usr/share/gromacs/top/amber94.ff/dna.arn
/usr/share/gromacs/top/amber94.ff/dna.hdb
/usr/share/gromacs/top/amber94.ff/dna.r2b
/usr/share/gromacs/top/amber94.ff/dna.rtp
/usr/share/gromacs/top/amber94.ff/ffbonded.itp
/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp
/usr/share/gromacs/top/amber94.ff/forcefield.doc
/usr/share/gromacs/top/amber94.ff/forcefield.itp
/usr/share/gromacs/top/amber94.ff/gbsa.itp
/usr/share/gromacs/top/amber94.ff/ions.itp
/usr/share/gromacs/top/amber94.ff/rna.arn
/usr/share/gromacs/top/amber94.ff/rna.hdb
/usr/share/gromacs/top/amber94.ff/rna.r2b
/usr/share/gromacs/top/amber94.ff/rna.rtp
/usr/share/gromacs/top/amber94.ff/spc.itp
/usr/share/gromacs/top/amber94.ff/spce.itp
/usr/share/gromacs/top/amber94.ff/tip3p.itp
/usr/share/gromacs/top/amber94.ff/tip4p.itp
/usr/share/gromacs/top/amber94.ff/tip4pew.itp
/usr/share/gromacs/top/amber94.ff/tip5p.itp
/usr/share/gromacs/top/amber94.ff/urea.itp
/usr/share/gromacs/top/amber94.ff/watermodels.dat
/usr/share/gromacs/top/amber96.ff/aminoacids.arn
/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb
/usr/share/gromacs/top/amber96.ff/aminoacids.hdb
/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb
/usr/share/gromacs/top/amber96.ff/aminoacids.r2b
/usr/share/gromacs/top/amber96.ff/aminoacids.rtp
/usr/share/gromacs/top/amber96.ff/aminoacids.vsd
/usr/share/gromacs/top/amber96.ff/atomtypes.atp
/usr/share/gromacs/top/amber96.ff/dna.arn
/usr/share/gromacs/top/amber96.ff/dna.hdb
/usr/share/gromacs/top/amber96.ff/dna.r2b
/usr/share/gromacs/top/amber96.ff/dna.rtp
/usr/share/gromacs/top/amber96.ff/ffbonded.itp
/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp
/usr/share/gromacs/top/amber96.ff/forcefield.doc
/usr/share/gromacs/top/amber96.ff/forcefield.itp
/usr/share/gromacs/top/amber96.ff/gbsa.itp
/usr/share/gromacs/top/amber96.ff/ions.itp
/usr/share/gromacs/top/amber96.ff/rna.arn
/usr/share/gromacs/top/amber96.ff/rna.hdb
/usr/share/gromacs/top/amber96.ff/rna.r2b
/usr/share/gromacs/top/amber96.ff/rna.rtp
/usr/share/gromacs/top/amber96.ff/spc.itp
/usr/share/gromacs/top/amber96.ff/spce.itp
/usr/share/gromacs/top/amber96.ff/tip3p.itp
/usr/share/gromacs/top/amber96.ff/tip4p.itp
/usr/share/gromacs/top/amber96.ff/tip4pew.itp
/usr/share/gromacs/top/amber96.ff/tip5p.itp
/usr/share/gromacs/top/amber96.ff/urea.itp
/usr/share/gromacs/top/amber96.ff/watermodels.dat
/usr/share/gromacs/top/amber99.ff/aminoacids.arn
/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb
/usr/share/gromacs/top/amber99.ff/aminoacids.hdb
/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb
/usr/share/gromacs/top/amber99.ff/aminoacids.r2b
/usr/share/gromacs/top/amber99.ff/aminoacids.rtp
/usr/share/gromacs/top/amber99.ff/aminoacids.vsd
/usr/share/gromacs/top/amber99.ff/atomtypes.atp
/usr/share/gromacs/top/amber99.ff/dna.arn
/usr/share/gromacs/top/amber99.ff/dna.hdb
/usr/share/gromacs/top/amber99.ff/dna.r2b
/usr/share/gromacs/top/amber99.ff/dna.rtp
/usr/share/gromacs/top/amber99.ff/ffbonded.itp
/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp
/usr/share/gromacs/top/amber99.ff/forcefield.doc
/usr/share/gromacs/top/amber99.ff/forcefield.itp
/usr/share/gromacs/top/amber99.ff/gbsa.itp
/usr/share/gromacs/top/amber99.ff/ions.itp
/usr/share/gromacs/top/amber99.ff/rna.arn
/usr/share/gromacs/top/amber99.ff/rna.hdb
/usr/share/gromacs/top/amber99.ff/rna.r2b
/usr/share/gromacs/top/amber99.ff/rna.rtp
/usr/share/gromacs/top/amber99.ff/spc.itp
/usr/share/gromacs/top/amber99.ff/spce.itp
/usr/share/gromacs/top/amber99.ff/tip3p.itp
/usr/share/gromacs/top/amber99.ff/tip4p.itp
/usr/share/gromacs/top/amber99.ff/tip4pew.itp
/usr/share/gromacs/top/amber99.ff/tip5p.itp
/usr/share/gromacs/top/amber99.ff/urea.itp
/usr/share/gromacs/top/amber99.ff/watermodels.dat
/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn
/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb
/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb
/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb
/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b
/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp
/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd
/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp
/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn
/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb
/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b
/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp
/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc
/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/gbsa.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn
/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb
/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b
/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp
/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp
/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat
/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn
/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb
/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb
/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb
/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b
/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp
/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd
/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp
/usr/share/gromacs/top/amber99sb.ff/dna.arn
/usr/share/gromacs/top/amber99sb.ff/dna.hdb
/usr/share/gromacs/top/amber99sb.ff/dna.r2b
/usr/share/gromacs/top/amber99sb.ff/dna.rtp
/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp
/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp
/usr/share/gromacs/top/amber99sb.ff/forcefield.doc
/usr/share/gromacs/top/amber99sb.ff/forcefield.itp
/usr/share/gromacs/top/amber99sb.ff/gbsa.itp
/usr/share/gromacs/top/amber99sb.ff/ions.itp
/usr/share/gromacs/top/amber99sb.ff/rna.arn
/usr/share/gromacs/top/amber99sb.ff/rna.hdb
/usr/share/gromacs/top/amber99sb.ff/rna.r2b
/usr/share/gromacs/top/amber99sb.ff/rna.rtp
/usr/share/gromacs/top/amber99sb.ff/spc.itp
/usr/share/gromacs/top/amber99sb.ff/spce.itp
/usr/share/gromacs/top/amber99sb.ff/tip3p.itp
/usr/share/gromacs/top/amber99sb.ff/tip4p.itp
/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp
/usr/share/gromacs/top/amber99sb.ff/tip5p.itp
/usr/share/gromacs/top/amber99sb.ff/urea.itp
/usr/share/gromacs/top/amber99sb.ff/watermodels.dat
/usr/share/gromacs/top/amberGS.ff/aminoacids.arn
/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb
/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb
/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb
/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b
/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp
/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd
/usr/share/gromacs/top/amberGS.ff/atomtypes.atp
/usr/share/gromacs/top/amberGS.ff/dna.arn
/usr/share/gromacs/top/amberGS.ff/dna.hdb
/usr/share/gromacs/top/amberGS.ff/dna.r2b
/usr/share/gromacs/top/amberGS.ff/dna.rtp
/usr/share/gromacs/top/amberGS.ff/ffbonded.itp
/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp
/usr/share/gromacs/top/amberGS.ff/forcefield.doc
/usr/share/gromacs/top/amberGS.ff/forcefield.itp
/usr/share/gromacs/top/amberGS.ff/gbsa.itp
/usr/share/gromacs/top/amberGS.ff/ions.itp
/usr/share/gromacs/top/amberGS.ff/rna.arn
/usr/share/gromacs/top/amberGS.ff/rna.hdb
/usr/share/gromacs/top/amberGS.ff/rna.r2b
/usr/share/gromacs/top/amberGS.ff/rna.rtp
/usr/share/gromacs/top/amberGS.ff/spc.itp
/usr/share/gromacs/top/amberGS.ff/spce.itp
/usr/share/gromacs/top/amberGS.ff/tip3p.itp
/usr/share/gromacs/top/amberGS.ff/tip4p.itp
/usr/share/gromacs/top/amberGS.ff/tip4pew.itp
/usr/share/gromacs/top/amberGS.ff/tip5p.itp
/usr/share/gromacs/top/amberGS.ff/urea.itp
/usr/share/gromacs/top/amberGS.ff/watermodels.dat
/usr/share/gromacs/top/charmm27.ff/aminoacids.arn
/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb
/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb
/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb
/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b
/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp
/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd
/usr/share/gromacs/top/charmm27.ff/atomtypes.atp
/usr/share/gromacs/top/charmm27.ff/cmap.itp
/usr/share/gromacs/top/charmm27.ff/dna.arn
/usr/share/gromacs/top/charmm27.ff/dna.c.tdb
/usr/share/gromacs/top/charmm27.ff/dna.hdb
/usr/share/gromacs/top/charmm27.ff/dna.n.tdb
/usr/share/gromacs/top/charmm27.ff/dna.rtp
/usr/share/gromacs/top/charmm27.ff/ffbonded.itp
/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp
/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp
/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp
/usr/share/gromacs/top/charmm27.ff/forcefield.doc
/usr/share/gromacs/top/charmm27.ff/forcefield.itp
/usr/share/gromacs/top/charmm27.ff/gb.itp
/usr/share/gromacs/top/charmm27.ff/ions.itp
/usr/share/gromacs/top/charmm27.ff/lipids.hdb
/usr/share/gromacs/top/charmm27.ff/lipids.rtp
/usr/share/gromacs/top/charmm27.ff/rna.arn
/usr/share/gromacs/top/charmm27.ff/rna.c.tdb
/usr/share/gromacs/top/charmm27.ff/rna.hdb
/usr/share/gromacs/top/charmm27.ff/rna.n.tdb
/usr/share/gromacs/top/charmm27.ff/rna.r2b
/usr/share/gromacs/top/charmm27.ff/rna.rtp
/usr/share/gromacs/top/charmm27.ff/spc.itp
/usr/share/gromacs/top/charmm27.ff/spce.itp
/usr/share/gromacs/top/charmm27.ff/tip3p.itp
/usr/share/gromacs/top/charmm27.ff/tip4p.itp
/usr/share/gromacs/top/charmm27.ff/tip5p.itp
/usr/share/gromacs/top/charmm27.ff/tips3p.itp
/usr/share/gromacs/top/charmm27.ff/watermodels.dat
/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb
/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb
/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb
/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b
/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp
/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd
/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp
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/usr/share/man/man1/gmx.1.gz

Changelog

2018-04-04 - junghans@votca.org
- version bump to 2018.1 details here:
http://manual.gromacs.org/documentation/2018.1/release-notes/2018/2018.1.html
Highlights:
- Fixed leap-frog integrator with Nose-Hoover T coupling and Parrinello-Rahman P coupling
- Used SIMD bondeds without perturbed interactions
- Fixed bonds whose displacement was zero
- Fixed centre-of-mass motion removal on part of the system
- Fixed multi-simulations with multiple ranks per simulation
- Improved inter-simulation signalling implementation
- Fixed FEP calculations with SHAKE
- Fixed handling of mdp define statement assigning preprocessor values
- Prevented log file energy average printing dividing by zero
2018-03-23 - guillaume.gardet@opensuse.org
- Add _constraints file to avoid build failure and timeout on tests
for slow CPU workers
2018-01-19 - junghans@votca.org
- version bump to 2018 details here:
http://manual.gromacs.org/documentation/2018/ReleaseNotes/index.html
Highlights:
- A new dual-list dynamic-pruning algorithm for the short-ranged interactions
- PME long-ranged interactions can now run on a single GPU
- AWH (Accelerated Weight Histogram) method is now supported
- A physical validation suite is added, which runs a series of short simulations
- Conserved quantities are computed and reported for more integration schemes
- disable GPU on ppc64le, build error
- use internal tinyxml2 as tinxml-6 is broken with gromacs, only testing is build it anyhow
2017-11-04 - junghans@votca.org
- enable GPU support via OpenCL
2017-10-25 - kkaempf@suse.com
- adapt to new openlmi package - source mpivars.h during build
2017-09-15 - junghans@votca.org
- version bump to 2016.4 details here:
http://manual.gromacs.org/documentation/2016.4/ReleaseNotes/index.html
Highlighs:
- Disabled PME tuning with the group scheme
- Fixed value of Ewald shift
- Fixed orientation restraint reference
- Fixed bugs with setup for orientation restraints
- Worked around missing OpenMP implementation in orientation restraints
- Enable group-scheme SIMD kernels on recent AVX extensions
- Fix FEP state with rerun
- Fixed COM pull force with SD
- Fix PBC bugs in the swap code
- Fixed flat-bottomed position restraints with multiple ranks
- Fixed null pointer print in DD
- Improved the ?files not present? error message
- Fixed LJ-PME + switch grompp error
- Fixed unused SIMD PME table kernel
- Fixed bugs in most double-precision Simd4 implementations
- Avoid inf in SIMD double sqrt()
- Fix NVML error messages
- Fixed IMD interface malfunctions
- Fixed initial temperature reporting
- Fix exception in SIMD LJ PME solve
2017-08-08 - junghans@votca.org
- Fix build on Factory
2017-05-08 - junghans@votca.org
- __builddir is not overwritable on SLE-12, so use subdirs
- disable test on s390x (too slow)

See Also

Package Description
gromacs-bash-2018.1-lp150.1.10.noarch.rpm Bash completion for Gromacs
gromacs-devel-2018.1-lp150.1.10.x86_64.rpm Molecular dynamics package
gromacs-doc-2018.1-lp150.1.10.noarch.rpm Documentation for Gromacs
gromacs-openmpi-2018.1-lp150.1.10.x86_64.rpm Molecular dynamics package
gromit-20041213-lp150.1.3.x86_64.rpm Tool to make annotations on the screen
growpart-0.30-lp150.3.1.noarch.rpm Grow a partition
growpart-rootgrow-1.0.0-lp150.3.1.noarch.rpm Resize root partition
grpc-devel-1.10.0-lp150.1.1.x86_64.rpm Development files for grpc, a HTTP/2 Remote Procedure Call implementation
grsync-1.2.6-lp150.1.5.x86_64.rpm GUI for rsync
grsync-lang-1.2.6-lp150.1.5.noarch.rpm Translations for package grsync
grub-0.97-lp150.2.2.x86_64.rpm Grand Unified Boot Loader
grub2-2.02-lp150.12.8.x86_64.rpm Bootloader with support for Linux, Multiboot and more
grub2-branding-openSUSE-15.0-lp150.6.1.noarch.rpm openSUSE branding for GRUB2's graphical console
grub2-branding-upstream-2.02-lp150.12.8.x86_64.rpm Upstream branding for GRUB2's graphical console
grub2-i386-pc-2.02-lp150.12.8.x86_64.rpm Bootloader with support for Linux, Multiboot and more
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