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molds 0.3.1-1
  • links: PTS, VCS
  • area: main
  • in suites: bullseye, buster, jessie, jessie-kfreebsd, sid, stretch
  • size: 6,464 kB
  • ctags: 2,371
  • sloc: cpp: 52,010; ruby: 1,141; makefile: 63; ansic: 60
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Source: molds
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>= 7.0.50~), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-dev
Standards-Version: 3.9.6
Homepage: http://en.sourceforge.jp/projects/molds/
Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/molds/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/molds/
DM-Upload-Allowed: yes

Package: molds
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}
Description: Semi-empirical electronic structure and molecular dynamics
 MolDS is a semi-empirical electronic structure and molecular dynamics
 package.
 .
 Features includes:
 .
  * Semi-Empirical methods CNDO2, INDO, ZINDO/S, MNDO, AM1 and PM3
  * Excited States via Single Configuration Interaction (CIS)
  * Dispersion corrections to AM1 (AM1-D) and PM3 (PM3-D)
  * Pairwise Distance Directed Gaussian (PDDG) correction to PM3
    (PM3/PDDG)
  * Single-Point, geometry optimization, Molecular Dynamics (MD),
    Monte-Carlo (MC) and  Polymer Molecular Dynamics (RPMD) type of
    calculations
 .
 MolDS currently ships parameters for the elements H, C, N, O, and S.