Package: molds (0.3.1-2)

[ Source: molds  ]

Semiempirisk elektronisk struktur og molekylær dynamik

MolDS er en semiempirisk elektronisk struktur og molekylær dynamikpakke.

Indeholdte funktioner:

 * Semiempiriske metoder CNDO2, INDO, ZINDO/S, MNDO, AM1 og PM3
 * Excited States via Single Configuration Interaction (CIS)
 * Dispersion corrections til AM1 (AM1-D) og PM3 (PM3-D)
 * Pairwise Distance Directed Gaussian (PDDG)-korrektion til PM3
   (PM3/PDDG)
 * Single-Point-, geometrioptimerings-, Molecular Dynamics (MD)-,
   Monte-Carlo (MC)- og Polymer Molecular Dynamics (RPMD)-beregningstyper

MolDS indeholder i øjeblikket parametre for elementerne H, C, N, O og S.

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  dep: libgcc-s1 (>= 3.4) [riscv64, sparc64]

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Download molds

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	417.2 kB	1,527.0 kB	[list of files]
arm64	360.4 kB	1,387.0 kB	[list of files]
armhf	347.8 kB	1,018.0 kB	[list of files]
i386	411.7 kB	1,558.0 kB	[list of files]
mips64el	361.6 kB	1,833.0 kB	[list of files]
ppc64 (unofficial port)	398.7 kB	1,771.0 kB	[list of files]
ppc64el	400.3 kB	1,643.0 kB	[list of files]
riscv64	400.3 kB	1,163.0 kB	[list of files]
s390x	398.3 kB	1,459.0 kB	[list of files]
sparc64 (unofficial port)	319.2 kB	2,099.0 kB	[list of files]