Xcluster: Difference between revisions
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Xcluster is a program available in maestro, which allows you to cluster the results of a macromodel search. That is, the program analyses the distances in the given geometries and makes groups of geometries. | Xcluster is a program available in maestro, which allows you to cluster the results of a macromodel search. That is, the program analyses the distances in the given geometries and makes groups of geometries. | ||
There are several tools to control the behaviour of the clusters depending on the threshold chosen. The issue is that the program tends to join the species in very big and very small groups. This creates big clusters with lots of geometries (some of them belonging to different isomers), so the program should be used carefully, and using very low thresholds. | There are several graphical tools to control the behaviour of the clusters depending on the threshold chosen. The issue is that the program tends to join the species in very big and very small groups. This creates big clusters with lots of geometries (some of them belonging to different isomers), so the program should be used carefully, and using very low thresholds. | ||
The results of one clusterization can be saved, and use the Xcluster iteratively on different | The results of one clusterization can be saved, and use the Xcluster iteratively on different searches with low threshold. It must be stressed that good clusterization is not ensured. | ||
=== Error messages === | |||
In this section users can add error messages that do not have an obvious solution. | |||
When someone finds a solution, this can be described in a section below the corresponding error message | |||
==== Error message 1 ==== | |||
"WARNING. Cannot add cluster atom. Atom 85 belongs to a | |||
different project entry" | |||
This error message appeared after selecting atoms to include in the clustering | |||
===== Solution ===== | |||
==== Error message 2 ==== | |||
===== Solution ===== | |||
Latest revision as of 16:09, 25 March 2010
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, MACROMODEL
Xcluster is a program available in maestro, which allows you to cluster the results of a macromodel search. That is, the program analyses the distances in the given geometries and makes groups of geometries.
There are several graphical tools to control the behaviour of the clusters depending on the threshold chosen. The issue is that the program tends to join the species in very big and very small groups. This creates big clusters with lots of geometries (some of them belonging to different isomers), so the program should be used carefully, and using very low thresholds.
The results of one clusterization can be saved, and use the Xcluster iteratively on different searches with low threshold. It must be stressed that good clusterization is not ensured.
Error messages[edit]
In this section users can add error messages that do not have an obvious solution. When someone finds a solution, this can be described in a section below the corresponding error message
Error message 1[edit]
"WARNING. Cannot add cluster atom. Atom 85 belongs to a different project entry"
This error message appeared after selecting atoms to include in the clustering