Lightweight object oriented structure analysis: tools for building tools to analyze molecular dynamics simulations.
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ABSTRACT:
SUBMITTER: Romo TD
PROVIDER: S-EPMC4227929 | biostudies-literature | 2014 Dec
REPOSITORIES: biostudies-literature
Publications
Lightweight object oriented structure analysis: tools for building tools to analyze molecular dynamics simulations.
Romo Tod D TD Leioatts Nicholas N Grossfield Alan A
Journal of computational chemistry 20141018 32
LOOS (Lightweight Object Oriented Structure-analysis) is a C++ library designed to facilitate making novel tools for analyzing molecular dynamics simulations by abstracting out the repetitive tasks, allowing developers to focus on the scientifically relevant part of the problem. LOOS supports input using the native file formats of most common biomolecular simulation packages, including CHARMM, NAMD, Amber, Tinker, and Gromacs. A dynamic atom selection language based on the C expression syntax is ...[more]
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