Package: molds (0.3.1-1 and others)

[ 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.

Other Packages Related to molds

• dep: libboost-mpi1.83.0 (>= 1.83.0)

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• dep: libboost-serialization1.83.0 (>= 1.83.0)

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• dep: libboost-system1.83.0 (>= 1.83.0) [sparc64]

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  dep: libgcc-s1 (>= 3.5) [armhf]

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Download molds

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
amd64	0.3.1-1+b11	387.5 kB	1,395.0 kB	[list of files]
arm64	0.3.1-1+b11	329.8 kB	1,263.0 kB	[list of files]
armhf	0.3.1-1+b11	308.9 kB	918.0 kB	[list of files]
i386	0.3.1-1+b11	385.9 kB	1,445.0 kB	[list of files]
mips64el	0.3.1-1+b6	344.2 kB	1,767.0 kB	[list of files]
ppc64 (unofficial port)	0.3.1-1+b11	377.7 kB	1,651.0 kB	[list of files]
ppc64el	0.3.1-1+b10	379.5 kB	1,519.0 kB	[list of files]
riscv64	0.3.1-1+b2	375.8 kB	1,107.0 kB	[list of files]
s390x	0.3.1-1+b6	373.8 kB	1,383.0 kB	[list of files]
sparc64 (unofficial port)	0.3.1-1+b6	304.8 kB	2,104.0 kB	[list of files]