[ 源代码: molds ]
软件包: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.
其他与 molds 有关的软件包
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- dep: libboost-mpi1.67.0
- C++ interface to the Message Passing Interface (MPI)
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- dep: libboost-serialization1.67.0
- serialization library for C++
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- dep: libboost-system1.67.0
- Operating system (e.g. diagnostics support) library
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- dep: libboost-thread1.67.0
- portable C++ multi-threading
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- dep: libc6 (>= 2.17)
- 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: libgcc1 (>= 1:4.5)
- GCC 支持库
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- dep: libgomp1 (>= 4.9)
- GCC OpenMP(GOMP)支持库
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- dep: liblapacke
- Library of linear algebra routines 3 - C lib shared version
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- dep: libopenblas-base
- Optimized BLAS (linear algebra) library (shared library)
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- dep: libopenmpi3
- high performance message passing library -- shared library
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- dep: libstdc++6 (>= 5.2)
- GNU 标准 C++ 库,第3版