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[ 源代码: molds  ]

软件包:molds(0.3.1-2)

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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.

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下载可用于所有硬件架构的
硬件架构 软件包大小 安装后大小 文件
amd64 417.2 kB1,527.0 kB [文件列表]
arm64 360.4 kB1,387.0 kB [文件列表]
armhf 347.8 kB1,018.0 kB [文件列表]
i386 411.7 kB1,558.0 kB [文件列表]
mips64el 361.6 kB1,833.0 kB [文件列表]
ppc64 (非官方移植版) 398.7 kB1,771.0 kB [文件列表]
ppc64el 400.3 kB1,643.0 kB [文件列表]
riscv64 400.3 kB1,163.0 kB [文件列表]
s390x 398.3 kB1,459.0 kB [文件列表]
sparc64 (非官方移植版) 319.2 kB2,099.0 kB [文件列表]