Package: molds
Version: 0.3.1-3
Architecture: amd64
Architecture-Variant: amd64v3
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 1332
Depends: libboost-mpi1.90.0 (>= 1.90.0), libboost-serialization1.90.0 (>= 1.90.0), libboost-thread1.90.0 (>= 1.90.0), libc6 (>= 2.38), libgcc-s1 (>= 3.3.1), libgomp1 (>= 6), liblapacke (>= 3.12.1), libopenblas0, libopenmpi40 (>= 5.0.10), libstdc++6 (>= 14)
Section: science
Priority: optional
Homepage: https://osdn.net/projects/molds/
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.
