deb_control_files:
- control
- md5sums
deb_fields:
Architecture: amd64
Depends: libboost-mpi1.83.0 (>= 1.83.0), libboost-serialization1.83.0 (>= 1.83.0),
libboost-thread1.83.0 (>= 1.83.0), libc6 (>= 2.38), libgcc-s1 (>= 3.0), libgomp1
(>= 6), liblapacke (>= 3.12.0), libopenblas0, libopenmpi3t64 (>= 5.0.5), libstdc++6
(>= 14)
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.
Homepage: https://osdn.net/projects/molds/
Installed-Size: '1527'
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Package: molds
Priority: optional
Section: science
Version: 0.3.1-2
srcpkg_name: molds
srcpkg_version: 0.3.1-2