Pakket: molds (0.3.1-1 en anderen)

[ Bron: 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.

Andere aan molds gerelateerde pakketten

• dep: libboost-mpi1.67.0

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

• dep: libboost-serialization1.67.0

  serialization library for C++

• dep: libboost-system1.67.0

  Operating system (e.g. diagnostics support) library

• dep: libboost-thread1.67.0

  portable C++ multi-threading

• dep: libc6 (>= 2.3.6-6~)

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

• dep: libgcc1 (>= 1:3.0)

  GCC support bibliotheek

• dep: libgomp1 (>= 4.9)

  GCC OpenMP (GOMP) support library

• dep: liblapacke

  Library of linear algebra routines 3 - C lib shared version

• dep: libopenblas-base

  Optimized BLAS (linear algebra) library (shared library)

• dep: libopenmpi3

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

molds downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
i386	0.3.1-1+b7	384,4 kB	1.503,0 kB	[overzicht]