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[ Källkod: molds ]
Paket: molds (0.3.1-1build8)
Länkar för molds
Trisquelresurser:
Hämta källkodspaketet molds:
Ansvarig:
Original Maintainers:
- Debichem Team (E-postarkiv)
- Michael Banck
Externa resurser:
- Hemsida [en.sourceforge.jp]
Liknande paket:
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.
Andra paket besläktade med molds
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- dep: libboost-mpi1.65.1
- C++ interface to the Message Passing Interface (MPI)
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- dep: libboost-serialization1.65.1
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- dep: libboost-thread1.65.1
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- dep: libc6 (>= 2.14) [amd64]
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också ett virtuellt paket som tillhandahålls av libc6-udeb
- dep: libc6 (>= 2.4) [i386]
-
- dep: libgcc1 (>= 1:3.0)
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- dep: libgomp1 (>= 4.9)
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- dep: liblapacke
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- dep: libopenblas-base
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- dep: libopenmpi2
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
Hämta molds
| Arkitektur | Paketstorlek | Installerad storlek | Filer |
|---|---|---|---|
| amd64 | 379,1 kbyte | 1473 kbyte | [filförteckning] |
| i386 | 384,4 kbyte | 1500 kbyte | [filförteckning] |