[ 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
|
|
|
|
-
- dep: libboost-mpi1.67.0
- C interface to the Message Passing Interface (MPI)
-
- dep: libboost-serialization1.67.0
- serialization library for C
-
- dep: libboost-system1.67.0
- Operating system (e.g. diagnostics support) library
-
- dep: libboost-thread1.67.0
- portable C multi-threading
-
- dep: libc6 (>= 2.14) [amd64]
- 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
- dep: libc6 (>= 2.17) [arm64]
- dep: libc6 (>= 2.3.6-6~) [i386]
- dep: libc6 (>= 2.4) [armhf]
-
- dep: libgcc1 (>= 1:3.0) [amd64, i386]
- GCC 支援函式庫
- dep: libgcc1 (>= 1:3.5) [armhf]
- dep: libgcc1 (>= 1:4.5) [arm64]
-
- dep: libgomp1 (>= 4.9)
- GCC OpenMP (GOMP) support library
-
- dep: liblapacke
- Library of linear algebra routines 3 - C lib shared version
-
- dep: libopenblas-base
- Optimized BLAS (linear algebra) library (shared library)
-
- dep: libopenmpi3
- high performance message passing library -- shared library
-
- dep: libstdc 6 (>= 5.2)
- GNU Standard C Library v3