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[ 源代码: mgltools-sff  ]

软件包:mgltools-sff(1.5.6~rc3~cvs.20120206-1) [non-free]

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Simple Force Field for Python

This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds.

It implements an Amber force field with an interface to a molecular dynamics engine. SFF stands for simple force field. It is a C implementation of the amber force field made by Tom Macke and David Case.

This package exposes a wrapped version of the prm structure which holds the Amber parameters needed for an Amber calculation. It also exposes the mme and md functions to perform molecular mechanics and dynamics respectively.

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硬件架构 软件包大小 安装后大小 文件
amd64 165.4 kB619.0 kB [文件列表]
armel 158.2 kB581.0 kB [文件列表]
armhf 137.4 kB457.0 kB [文件列表]
i386 154.2 kB585.0 kB [文件列表]
mips 153.6 kB631.0 kB [文件列表]
s390x 169.5 kB655.0 kB [文件列表]