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[ Source: molds  ]

Package: molds (0.3.0-3 and others)

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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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Download molds

Download for all available architectures
Architecture Version Package Size Installed Size Files
amd64 0.3.0-3 329.2 kB1,362.0 kB [list of files]
i386 0.3.0-3 309.6 kB1,331.0 kB [list of files]
kfreebsd-amd64 0.3.0-3 328.7 kB1,326.0 kB [list of files]
kfreebsd-i386 0.3.0-3 309.3 kB1,293.0 kB [list of files]
powerpc 0.3.0-3 324.3 kB1,376.0 kB [list of files]
ppc64 (unofficial port) 0.2.0-1 401.8 kB1,304.0 kB [list of files]