Package: molds (0.3.1-1 and others)

[ 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: libboost-mpi1.74.0 (>= 1.74.0)

  C++ interface to the Message Passing Interface (MPI)

• dep: libboost-serialization1.74.0 (>= 1.74.0)

  serialization library for C++

• dep: libboost-thread1.74.0 (>= 1.74.0)

  portable C++ multi-threading

• dep: libc6 (>= 2.29)

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

• dep: libgcc-s1 (>= 3.0)

  GCC support library

• dep: libgomp1 (>= 6)

  GCC OpenMP (GOMP) support library

• dep: liblapacke (>= 3.9.0)

  Library of linear algebra routines 3 - C lib shared version

• dep: libopenblas0

  Optimized BLAS (linear algebra) library (meta)

• dep: libopenmpi3 (>= 4.0.5)

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 9)

  GNU Standard C++ Library v3

Download molds

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
i386	0.3.1-1+b9	392.1 kB	1,486.0 kB	[list of files]