[ 源代码: molds ]
软件包:molds(0.3.1-2)
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.
其他与 molds 有关的软件包
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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-thread1.83.0 (>= 1.83.0)
- portable C++ multi-threading
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- dep: libc6 (>= 2.38)
- GNU C 语言运行库:共享库
同时作为一个虚包由这些包填实: libc6-udeb
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- dep: libgcc-s1 (>= 3.0) [除 armhf, riscv64, sparc64]
- GCC 支持库
- dep: libgcc-s1 (>= 3.4) [riscv64, sparc64]
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: libgomp1 (>= 6)
- GCC OpenMP(GOMP)支持库
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- dep: liblapacke (>= 3.12.0)
- Library of linear algebra routines 3 - C lib shared version
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- dep: libmpich12 [armhf, i386]
- Shared libraries for MPICH
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- dep: libopenblas0
- Optimized BLAS (linear algebra) library (meta)
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- dep: libopenmpi3t64 (>= 5.0.5) [除 armhf, i386]
- high performance message passing library -- shared library
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- dep: libstdc++6 (>= 14)
- GNU 标准 C++ 库,第3版
下载 molds
硬件架构 | 软件包大小 | 安装后大小 | 文件 |
---|---|---|---|
amd64 | 417.2 kB | 1,527.0 kB | [文件列表] |
arm64 | 360.4 kB | 1,387.0 kB | [文件列表] |
armhf | 347.8 kB | 1,018.0 kB | [文件列表] |
i386 | 411.7 kB | 1,558.0 kB | [文件列表] |
mips64el | 361.6 kB | 1,833.0 kB | [文件列表] |
ppc64 (非官方移植版) | 398.7 kB | 1,771.0 kB | [文件列表] |
ppc64el | 400.3 kB | 1,643.0 kB | [文件列表] |
riscv64 | 400.3 kB | 1,163.0 kB | [文件列表] |
s390x | 398.3 kB | 1,459.0 kB | [文件列表] |
sparc64 (非官方移植版) | 319.2 kB | 2,099.0 kB | [文件列表] |