Pacote: molds (0.3.1-2 e outros)

Links para molds

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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.

Outros pacotes relacionados a molds

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dep: libboost-mpi1.83.0 (>= 1.83.0)

C++ interface to the Message Passing Interface (MPI)
dep: libboost-serialization1.83.0 (>= 1.83.0)

serialization library for C++
dep: libboost-thread1.83.0 (>= 1.83.0)

portable C++ multi-threading
dep: libc6 (>= 2.38)

GNU C Library: Shared libraries
também um pacote virtual fornecido por libc6-udeb
dep: libgcc-s1 (>= 3.0)

GCC support library
dep: libgomp1 (>= 6)

GCC OpenMP (GOMP) support library
dep: liblapacke (>= 3.12.0)

Library of linear algebra routines 3 - C lib shared version
dep: libopenblas0

Optimized BLAS (linear algebra) library (meta)
dep: libopenmpi40 (>= 5.0.6)

high performance message passing library -- shared library
dep: libstdc++6 (>= 14)

GNU Standard C++ Library v3

Download de molds

Baixe para todas as arquiteturas disponíveis
Arquitetura	Versão	Tamanho do pacote	Tamanho instalado	Arquivos
amd64	0.3.1-2+b1	416.9 kB	1,528.0 kB	[lista de arquivos]
arm64	0.3.1-2+b1	360.8 kB	1,388.0 kB	[lista de arquivos]