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gromacs-mpich

Molecular dynamics sim, binaries for MPICH parallelization

Variants:
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers.

This package contains only the core simulation engine with parallel support using the MPICH (v2) interface. It is suitable for nodes of a processing cluster, or for multiprocessor machines.

Homepage:
Package version:4.5.5-2
Architecture:sparc
Distribution:Debian
Filename:gromacs-mpich_4.5.5-2_sparc.deb

/usr/share/doc/gromacs-mpich/README.Debian

gromacs with MPICH2 support for Debian
-----------------------------------------------------------------------

This package contains the MPI-enabled version of the GROMACS molecular
dynamics engine, compiled for use with MPICH2.  The binary is named
"mdrun_mpi.mpich", though it is aliased to "mdrun_mpi".  For non-MPI
applications, use the single-threaded "mdrun" in the gromacs package.

Versions 
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/usr/share/man/man1/mdrun_mpi.mpich.1.gz

mdrun_mpi(1)         GROMACS suite, VERSION 4.5         mdrun_mpi(1)



NAME
       mdrun_mpi  - performs a simulation, do a normal mode analysis
       or an energy minimization across multiple CPUs or systems

       VERSION 4.5

SYNOPSIS
       mdrun_mpi -s topol.tpr -o traj.trr -x traj.xtc -cpi state.cpt
       -cpo  state.cpt  -c  confout.gro  -e ener.edr -g md.log -dhdl
       dhdl.xvg -fiel
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/usr/share/doc/gromacs-mpich/changelog.Debian.gz

gromacs (4.5.5-2) unstable; urgency=low

  [ Andreas Tille ]
  * debian/upstream:
     - copied citations from tasks/bio to debian/upstream
     - make last citation conform to BibTeX syntax

  [ Nicholas Breen ]
  * Update to current release-4.5-patches git (f361fa9c) via addition of
    patches/10_release-4.5-patches.patch.
  * source/format: Move to 3.0 (quilt).  Adjust patches accordingly.
  *
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/usr/share/doc/gromacs-mpich/copyright

This Debian-packaged version of GROMACS was assembled by Nicholas Breen
<nbreen@ofb.net> from the or
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