[ 原始碼: molds ]
套件:molds(0.3.1-1 以及其他的)
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.
其他與 molds 有關的套件
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- dep: libboost-mpi1.83.0 (>= 1.83.0)
- C++ interface to the Message Passing Interface (MPI)
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- dep: libboost-serialization1.83.0 (>= 1.83.0)
- serialization library for C++
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- dep: libboost-system1.83.0 (>= 1.83.0) [sparc64]
- Operating system (e.g. diagnostics support) library
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- dep: libboost-thread1.83.0 (>= 1.83.0)
- portable C++ multi-threading
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- dep: libc6 (>= 2.34)
- GNU C 函式庫:共用函式庫
同時作為一個虛擬套件由這些套件填實: libc6-udeb
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- dep: libgcc-s1 (>= 3.0) [除 armhf, riscv64, sparc64]
- GCC 支援函式庫
- dep: libgcc-s1 (>= 3.4) [riscv64, sparc64]
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: libgomp1 (>= 6)
- GCC OpenMP (GOMP) support library
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- dep: liblapacke (>= 3.12.0)
- Library of linear algebra routines 3 - C lib shared version
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- dep: libopenblas0
- Optimized BLAS (linear algebra) library (meta)
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- dep: libopenmpi3t64 (>= 4.1.6)
- high performance message passing library -- shared library
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- dep: libstdc++6 (>= 13.1)
- GNU Standard C++ Library v3
下載 molds
硬體架構 | 版本 | 套件大小 | 安裝後大小 | 檔案 |
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amd64 | 0.3.1-1+b11 | 387。5 kB | 1,395。0 kB | [檔案列表] |
arm64 | 0.3.1-1+b11 | 329。8 kB | 1,263。0 kB | [檔案列表] |
armhf | 0.3.1-1+b11 | 308。9 kB | 918。0 kB | [檔案列表] |
i386 | 0.3.1-1+b11 | 385。9 kB | 1,445。0 kB | [檔案列表] |
mips64el | 0.3.1-1+b6 | 344。2 kB | 1,767。0 kB | [檔案列表] |
ppc64 (非官方移植版) | 0.3.1-1+b11 | 377。7 kB | 1,651。0 kB | [檔案列表] |
ppc64el | 0.3.1-1+b10 | 379。5 kB | 1,519。0 kB | [檔案列表] |
riscv64 | 0.3.1-1+b2 | 375。8 kB | 1,107。0 kB | [檔案列表] |
s390x | 0.3.1-1+b6 | 373。8 kB | 1,383。0 kB | [檔案列表] |
sparc64 (非官方移植版) | 0.3.1-1+b6 | 304。8 kB | 2,104。0 kB | [檔案列表] |