Source: molds
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Section: science
Build-Depends: debhelper-compat (= 13),
               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: 4.7.3
Vcs-Browser: https://salsa.debian.org/debichem-team/molds
Vcs-Git: https://salsa.debian.org/debichem-team/molds.git
Homepage: https://osdn.net/projects/molds/

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.