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software [2014/07/10 15:16]
nuno
software [2017/06/30 11:26] (current)
nuno
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 Chem-path-tracker is a VMD plug-in that allows the user to highlight and reveal potential chemical motifs requiring only a few selections. The analysis is based on atoms/​residues pair distances applying a modified version of Dijkstra’s algorithm, and it makes possible to monitor the distances of a large pathway, even during a molecular dynamics simulation. Chem-path-tracker is a VMD plug-in that allows the user to highlight and reveal potential chemical motifs requiring only a few selections. The analysis is based on atoms/​residues pair distances applying a modified version of Dijkstra’s algorithm, and it makes possible to monitor the distances of a large pathway, even during a molecular dynamics simulation.
 +###
 +
 +
 +----
 +
 +<WRAP column 15%>
 +[[biopathfinder|{{:​molup_00003.png?​direct&​200|}}]]
 +</​WRAP>​
 +
 +[[molUP|molUP]]
 +###
 +molUP is a VMD extension that provides a simple manner for loading and saving Gaussian files, and analyze related results. molUP provides a graphical interface for VMD where the users can load and save chemical structures in the Gaussian file formats.
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software.txt · Last modified: 2017/06/30 11:26 by nuno