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gromacs-data-2022.4-1.1 RPM for noarch

From OpenSuSE Ports Tumbleweed for noarch

Name: gromacs-data Distribution: openSUSE:Factory:zSystems
Version: 2022.4 Vendor: openSUSE
Release: 1.1 Build date: Sat Jan 7 17:13:56 2023
Group: Productivity/Scientific/Chemistry Build host: s390zp28
Size: 5672575 Source RPM: gromacs-2022.4-1.1.src.rpm
Packager: https://bugs.opensuse.org
Url: https://www.gromacs.org
Summary: Data files for Gromacs
 
GROMACS is a package to perform molecular dynamics computer
simulations.

This package contains data files for gromacs.

Provides

Requires

License

Apache-2.0 AND LGPL-2.1-or-later AND BSD-3-Clause

Changelog

* Wed Dec 28 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
  - Update to 2022.4
    * Bugfix release, see
      https://manual.gromacs.org/current/release-notes/2022/2022.4.html
  - Drop ustream relax_test_tolerance.patch
* Sun Dec 25 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
  - Exclude MPI flavor on 32 bit architectures, as MPI communication
    does not work correctly.
* Mon Nov 07 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
  - Fix aarch64 build on 15.x, add relax_test_tolerance.patch
  - Relax memory and disk constraints
* Wed Nov 02 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
  - Use system muparser package, drop libmuparser2 subpackage
  - Use system zlib
  - Remove bogus/broken library package obsoletes and provides
  - Build openmpi version in separate _multibuild
* Fri Oct 14 2022 Klaus Kämpf <kkaempf@suse.com>
  - Update to 2022.3
    * Bugfix release, see
      https://manual.gromacs.org/current/release-notes/2022/2022.3.html
  - Update to 2022.2
    * Bugfix release, see
      https://manual.gromacs.org/current/release-notes/2022/2022.2.html
  - Update to 2022.1
    * Highlights:
    - Free-energy kernels are accelerated using SIMD, which make
      free-energy calculations up to three times as fast when using GPUs
    - A new formulation of the soft-cored non-bonded interactions for
      free-energy calculations allows for a finer control of the alchemical
      transformation pathways
    - New transformation pull coordinate allows arbitrary mathematical
      transformations of one of more other pull coordinates
    - New interface for multi-scale Quantum Mechanics / Molecular
      Mechanics (QM/MM) simulations with the CP2K quantum chemistry package,
      supporting periodic boundary conditions.
    - grompp performance improvements
    - Cool quotes music playlist
    - Additional features were ported to modular simulator
    - Added AMD GPU support with SYCL via hipSYCL
    - More GPU offload features supported with SYCL (PME, GPU update).
    - Improved parallelization with GPU-accelerated runs using CUDA and
      extended GPU direct communication to support multi-node simulation
      using CUDA-aware MPI.
    * See https://manual.gromacs.org/current/release-notes/2022/2022.1.html
  - split off libmuparser2 into separate package
* Wed May 04 2022 Christoph Junghans <junghans@votca.org>
  - devel package requires binaries as well
* Wed Apr 27 2022 Jan Engelhardt <jengelh@inai.de>
  - Trim boasting from package descriptions.
  - Trim descriptions in less important subpackages for length.
  - Resolve rpmlint reports:
    * "libgromacs4.x86_64: E: shlib-policy-name-error SONAME:
      libgmxapi.so.0, expected package suffix: 0"
    * "libgromacs4.x86_64: E: shlib-policy-name-error SONAME:
      libgromacs.so.6, expected package suffix: 6"
* Sun Dec 05 2021 Max Lin <mlin@suse.com>
  - Update license to "LGPL-2.1-or-later AND Apache-2.0 AND BSD-3-Clause"
* Wed Nov 10 2021 Christoph Junghans <junghans@votca.org>
  - Tag build with "openSUSE" for easier debugging by upstream
* Thu Sep 30 2021 Nicolas Morey-Chaisemartin <nmoreychaisemartin@suse.com>
  - Use openmpi macros to always build with the default openmpi version.
* Mon Jul 12 2021 Christoph Junghans <junghans@votca.org>
  - Enabled legacy api needed for votca-csg
* Mon Jun 28 2021 Atri Bhattacharya <badshah400@gmail.com>
  - Update to version 2021.2:
    * Fixes where mdrun could behave incorrectly.
    * Removed a potential race condition with GPU update (issue
      4024).
    * Avoided issues with global reduction observed with md-vv
      (issue 4031).
    * Prohibited SETTLE interactions for atoms with perturbed masses
      (issue 3959).
    * Rerun now writes pull output correctly (issue 4043).
    * Fixes for ``gmx`` tools.
    * Fix incorrect behaviour with single residue chains in pdb2gmx
      (issue 4029).
    * Fix grompp check for position restraints with absolute
      reference (issue 3996).
    * Fix error when using VMD plugin (issue 3055).
    * Fix file permissions with ``gmx solvate`` and ``gmx genion``
      (issue 4040).
    * Fixes that affect portability.
    * Support for Intel oneAPI compiler 2021.2.
    * Fixed compiler infinity math and MKL flags.
    * Fix Apple OpenCL build (issue 4008).
    * Fixed compilation issue with GCC 11 (issue 4039).
    * Fix bond type in GROMOS force fields (issue 3995).
    * Allow PME on CPU in runs with domain decomposition and GPU
      update (issue 4035).
  - Turn SKIP_RPATH=OFF and SKIP_INSTALL_RPATH=ON instead; skipping
    rpath use entirely causes linking issues with tests, but we
    still want to disable rpaths for the installed libs of course.
  - Rename %{name}-bash to %{name}-bash-completion in keeping with
    naming convention followed by other packages.
  - Add lapack-devel to BuildRequires to use system versions of blas
    and lapack.
  - CMake 3.13 or higher is required; adapt BuildRequires
    accordingly.
  - Disable testing for i586: doesn't work with gmock.
  - Adapt to updated cmake options and drop no longer applicable
    ones.
* Mon Jul 27 2020 Michel Normand <normand@linux.vnet.ibm.com>
  - Increase default disk size from 3 to 6GB in _constraints file
* Fri Feb 28 2020 Christoph Junghans <junghans@votca.org>
  - - version bump to 2019.6 details here:
    http://manual.gromacs.org/documentation/2019.6/release-notes/2019/2019.6.html
    Hightlights:
    - Actually fix PME forces with FE without perturbed q/LJ
    - Avoid overzealous program abort with orientation restraints
    - Calculate Coulomb and LJ reciprocal terms in rerun
    - Added check for inconsistent input of distance restraint labels in gmx disre.
    - Fix compiler errors with Intel compiler
    - Avoid cryptic GPU detection errors when devices are unavailable or out of memory
* Mon Dec 23 2019 Christoph Junghans <junghans@votca.org>
  - version bump to 2019.5 details here:
    http://manual.gromacs.org/documentation/2019.5/release-notes/2019/2019.5.html
    Hightlights:
    - Fix use of uninitialized data on PME only ranks
    - Fix out of range memory access with free-energy calculations
    - Fix error with intermolecular interactions and domain decomposition
    - Fix issues with AWH with pull-geometry ‘direction’ to be periodic
    - Remove assertion failure with AWH when not using the initial stage
    - Fix dihedral angle calculation near 180 degree boundary
    - Remove problematic output of gmx angle tool
    - Check that libhwloc headers and runtime match
    - Fix .gro file formatting with large boxes
    - Fix duplicate PDB CONECT record output
* Fri Nov 15 2019 Christoph Junghans <junghans@votca.org>
  - version bump to 2019.4 details here:
    http://manual.gromacs.org/documentation/2019.4/release-notes/2019/2019.4.html
    Hightlights:
    - Fix incorrect pressure when atoms in CMAP cross a box boundary
    - Fix incorrect LJ cut-off on GPU when rvdw < rcoulomb
    - Fix (unlikely) missing bonded forces with CUDA GPUs and domain decomposition
    - Fix incorrect reporting of final kinetic energy and temperature
    - Fix segmentation fault in grompp and mdrun with cosine COM pulling
    - Fix grompp not adding angle constraints between constraints
    - Fix gmx wham with angle and dihedral geometries
    - Fix bug in gmx xpm2ps
    - Fix bug in gmx anaeig
    - Fix issue with demux.pl script
    - Fixed writing of gro files with index groups
    - Made gmx make_ndx keep chain IDs
    - Fixes that affect portability
* Wed May 08 2019 Christoph Junghans <junghans@votca.org>
  - version bump to 2019.2 details here:
    http://manual.gromacs.org/documentation/2019.2/release-notes/2019/2019.2.html
    Hightlights:
    - Fix L-BGFS minimizer
    - Disallow pull geometry direction-periodic with AWH
    - Fixed mdrun -nsteps option
    - gmx cluster -clndx indices now correct
    - gmx editconf -f in.pdb -o out.pdb again preserves chain IDs
    - Tools again accept .tpr files as input
    - Fix segmentation fault when preparing simulated annealing inputs
    - Fix error in AVX 512 detection code
    - Added warning with the use of GROMOS force fields
    - Prevented internal build of FFTW with clang and AVX-512 SIMD
    - Updated performance guide for recent Intel processors with AVX512 instruction support
* Tue Feb 26 2019 Klaus Kämpf <kkaempf@suse.com>
  - add fdupes
* Mon Feb 25 2019 Christoph Junghans <junghans@votca.org>
  - version bump to 2019.1 details here:
    http://manual.gromacs.org/documentation/2019.1/release-notes/2019/2019.1.html
    Hightlights:
    - Fix error with 2D/3D dynamic load balancing
    - Fix incorrect LJ repulsion force switching on GPUs
    - Fix segmentation fault in mdrun with domain decomposition
    - Fix segmentation fault with energy minimization with the group scheme
    - Correct free-energy Delta H output with mass lambda’s
    - Prevent mdrun -rerun from writing incorrect free-energy output
    - Fix possible division by zero in enforced-rotation code
    - Fix trjconv -ndec
    - Fix using index file groups when .tpr file not supplied
    - Fix tune_pme
    - Fixes that affect portability
    - Explicitly require 64-bit platforms for OpenCL

Files

/usr/share/gromacs
/usr/share/gromacs/top
/usr/share/gromacs/top/README
/usr/share/gromacs/top/amber03.ff
/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/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
/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/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
/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/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
/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/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
/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/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
/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/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
/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/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
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Fabrice Bellet, Sat Mar 9 12:39:58 2024