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[ Quellcode: molds  ]

Paket: molds (0.3.1-1 und andere)

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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.

Andere Pakete mit Bezug zu molds

  • hängt ab von
  • empfiehlt
  • schlägt vor
  • erweitert

molds herunterladen

Download für alle verfügbaren Architekturen
Architektur Version Paketgröße Größe (installiert) Dateien
mips64el 0.3.1-1+b4 344,8 kB1.805,0 kB [Liste der Dateien]