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[ Source: mgltools-sff  ]

Package: mgltools-sff (1.5.7~rc1~cvs.20130519-2) [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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Architecture Package Size Installed Size Files
amd64 74.3 kB364.0 kB [list of files]