Paket: molds (0.3.1-2 ve diğerleri)

[ Kaynak: 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.

molds ile İlgili Diğer Paketler

• 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
  ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

• dep: libgcc-s1 (>= 3.0) [armhf, riscv64 değil]

  GCC support library

  dep: libgcc-s1 (>= 3.4) [riscv64]

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

• dep: libgomp1 (>= 6)

  GCC OpenMP (GOMP) support library

• dep: liblapacke (>= 3.12.0)

  Library of linear algebra routines 3 - C lib shared version

• dep: libmpich12 [armhf, i386]

  Shared libraries for MPICH

• dep: libopenblas0

  Optimized BLAS (linear algebra) library (meta)

• dep: libopenmpi40 (>= 5.0.6) [armhf, i386 değil]

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 14)

  GNU Standard C++ Library v3

molds indir

Tüm mevcut mimariler için indir

Mimari	Sürüm	Paket Boyutu	Kurulu Boyut	Dosyalar
amd64	0.3.1-2+b1	416,9 kB	1.528,0 kB	[dosya listesi]
arm64	0.3.1-2+b1	360,8 kB	1.388,0 kB	[dosya listesi]
armhf	0.3.1-2	347,8 kB	1.018,0 kB	[dosya listesi]
i386	0.3.1-2	411,7 kB	1.558,0 kB	[dosya listesi]
mips64el	0.3.1-2+b1	368,4 kB	1.898,0 kB	[dosya listesi]
ppc64el	0.3.1-2+b1	400,9 kB	1.644,0 kB	[dosya listesi]
riscv64	0.3.1-2+b1	400,6 kB	1.164,0 kB	[dosya listesi]
s390x	0.3.1-2+b1	399,8 kB	1.460,0 kB	[dosya listesi]