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[ Source: molds  ]

Package: molds (0.3.1-1 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 0.3.1-1+b5 380.6 kB1,469.0 kB [list of files]
arm64 0.3.1-1+b5 327.4 kB1,313.0 kB [list of files]
armhf 0.3.1-1+b5 311.5 kB962.0 kB [list of files]
i386 0.3.1-1+b5 379.3 kB1,495.0 kB [list of files]
kfreebsd-amd64 0.3.1-1+b1 361.3 kB1,422.0 kB [list of files]
kfreebsd-i386 0.3.1-1+b1 348.2 kB1,395.0 kB [list of files]
mips64el 0.3.1-1 349.7 kB2,313.0 kB [list of files]
powerpc 0.3.1-1+b4 332.8 kB1,391.0 kB [list of files]
ppc64 (unofficial port) 0.3.1-1+b5 345.9 kB1,591.0 kB [list of files]
ppc64el 0.3.1-1+b4 361.3 kB1,585.0 kB [list of files]
s390x 0.3.1-1 340.7 kB1,496.0 kB [list of files]
sparc64 (unofficial port) 0.3.1-1 323.8 kB1,453.0 kB [list of files]