Package: molds (0.3.1-1 and others)

Links for molds

Debian Resources:

Download Source Package molds:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [en.sourceforge.jp]

Similar packages:

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

depends

recommends

suggests

enhances

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) [amd64, i386, s390x]

GCC support library

dep: libgcc-s1 (>= 3.4.4) [ppc64el]

dep: libgcc-s1 (>= 3.5) [armhf]

dep: libgcc-s1 (>= 4.5) [arm64, mips64el]
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
amd64	0.3.1-1+b9	392.1 kB	1,444.0 kB	[list of files]
arm64	0.3.1-1+b9	335.6 kB	1,256.0 kB	[list of files]
armhf	0.3.1-1+b9	315.5 kB	931.0 kB	[list of files]
i386	0.3.1-1+b9	392.1 kB	1,486.0 kB	[list of files]
mips64el	0.3.1-1+b4	344.8 kB	1,805.0 kB	[list of files]
ppc64el	0.3.1-1+b8	381.0 kB	1,584.0 kB	[list of files]
s390x	0.3.1-1+b4	334.7 kB	1,392.0 kB	[list of files]