Package: molds (0.2.0-1)

[ Source: molds  ]

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.

Other Packages Related to molds

• dep: libc0.1 (>= 2.3) [kfreebsd-amd64, kfreebsd-i386]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc0.1-udeb

• dep: libc6 (>= 2.2.5) [amd64]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.3.6-6~) [i386]

  dep: libc6 (>= 2.4) [powerpc]

• dep: libc6.1 (>= 2.2) [ia64]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc6.1-udeb

• dep: libgcc1 (>= 1:4.1.1)

  GCC support library

• dep: libgomp1 (>= 4.2.1)

  GCC OpenMP (GOMP) support library

• dep: liblapacke

  Library of linear algebra routines 3 - C lib shared version

• dep: libopenblas-base [not kfreebsd-amd64, kfreebsd-i386]

  Optimized BLAS (linear algebra) library based on GotoBLAS2

• dep: libstdc++6 (>= 4.6)

  GNU Standard C++ Library v3

• dep: libunwind7 [ia64]

  A library to determine the call-chain of a program - runtime

Download molds

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	376.6 kB	1,153.0 kB	[list of files]
i386	362.1 kB	1,172.0 kB	[list of files]
ia64	561.1 kB	2,286.0 kB	[list of files]
kfreebsd-amd64	376.6 kB	1,157.0 kB	[list of files]
kfreebsd-i386	361.9 kB	1,140.0 kB	[list of files]
powerpc	391.2 kB	1,144.0 kB	[list of files]