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Source: molds
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Section: science
Priority: optional
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: 4.7.0
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/
Rules-Requires-Root: no
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.
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