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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
 * Single-Point, geometry optimization, Molecular Dynamics (MD),
   Monte-Carlo (MC) and  Polymer Molecular Dynamics (RPMD) type of

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+b7 383.9 kB1,481.0 kB [list of files]
arm64 0.3.1-1+b7 335.1 kB1,325.0 kB [list of files]
armhf 0.3.1-1+b7 307.6 kB959.0 kB [list of files]
i386 0.3.1-1+b7 384.4 kB1,503.0 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+b2 350.3 kB2,335.0 kB [list of files]
ppc64 (unofficial port) 0.3.1-1+b7 382.4 kB1,784.0 kB [list of files]
ppc64el 0.3.1-1+b6 382.6 kB1,649.0 kB [list of files]
s390x 0.3.1-1+b2 334.3 kB1,441.0 kB [list of files]
sparc64 (unofficial port) 0.3.1-1+b2 318.3 kB1,438.0 kB [list of files]