eLxr packages [ bianca ]
[ ソース: molds ]
パッケージ: molds (0.3.1-2 など)
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.
その他の molds 関連パッケージ
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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 Library: Shared libraries
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
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- dep: libgcc-s1 (>= 3.0)
- GCC support library
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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: libopenmpi40 (>= 5.0.6)
- high performance message passing library -- shared library
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- dep: libstdc++6 (>= 14)
- GNU Standard C++ Library v3