molds
Semi-empirical electronic structure and molecular dynamics
Command lineScience
Not tested on a device yet. What that means
Commands in the package
moldsMolDS.out
About molds
From Debian's package description
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.
From Debian's description of the molds package, under that package's license.
Dependencies
Depends on
libboost-mpi1.83.0libboost-serialization1.83.0libboost-thread1.83.0libc6libgcc-s1libgomp1liblapackelibopenblas0libopenmpi40libstdc++6
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Sources and licenses
- Name: the Debian package name.
- Summary: Debian's short description of the molds package, under that package's license.
- Description: Debian's description of the molds package, under that package's license.
- Versions and sizes: Debian's archive for ARM64, as on packages.debian.org.
- Popularity: Debian Popularity Contest counts.
More in About the catalog.