SIRAH tools: mapping, backmapping and visualization of coarse-grained models
Author(s) -
Matías Machado,
Sergio Pantano
Publication year - 2016
Publication title -
bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.599
H-Index - 390
eISSN - 1367-4811
pISSN - 1367-4803
DOI - 10.1093/bioinformatics/btw020
Subject(s) - computer science , visualization , perl , documentation , plug in , set (abstract data type) , computational science , field (mathematics) , software , python (programming language) , theoretical computer science , data mining , programming language , mathematics , pure mathematics
Coarse-grained (CG) models reduce the cost of molecular dynamics simulations keeping the essence of molecular interactions. Still, the diversity of CG representations (sizes, connectivity, naming, etc.) hampers the handling and visualization of such models. SIRAH Tools comprises a set of utilities to convert all-atoms coordinates to arbitrary residue-based CG schemes, write GROMACS' topological information at any resolution into PSF format and a VMD plugin to visualize, analyze and retrieve pseudo-atomistic information from CG trajectories performed with the SIRAH force field. These tools facilitate the use of intricate CG force fields outside the small developer's community.
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