Difference between revisions of "The effect of calculating less than the maximum number of eigenvalues using ENDHESS n"
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For large systems, calculating the eigenvalues (and eigenvectors) of the Hessian can be extremely time consuming. As a result, it may be helpful to calculate only a subset of eigenvectors. This is possible using an argument to the ''ENDHESS'' keyword. If you specify ''ENDHESS n'' where ''n'' is less than ''3*NATOMS'', the total number of eigenvalues. |
For large systems, calculating the eigenvalues (and eigenvectors) of the Hessian can be extremely time consuming. As a result, it may be helpful to calculate only a subset of eigenvectors. This is possible using an argument to the ''ENDHESS'' keyword. If you specify ''ENDHESS n'' where ''n'' is less than ''3*NATOMS'', the total number of eigenvalues. |
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| − | + | Here is a plot showing the effect of reducing the number of eigenvalues calculated for a large system, the 3557 atom HA 1mer for Indonesia H5 complexed with (2,3) linked sialic acid: |
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[[Image:Nendhessflu1merDSYEVR.png|Plot showing the effect of reducing the number of eigenvalues calculated for a large system, the 3557 atom HA 1mer for Indonesia H5 complexed with (2,3) linked sialic acid|center]] |
[[Image:Nendhessflu1merDSYEVR.png|Plot showing the effect of reducing the number of eigenvalues calculated for a large system, the 3557 atom HA 1mer for Indonesia H5 complexed with (2,3) linked sialic acid|center]] |
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| + | Note that the time saved is rather small. |
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Revision as of 14:19, 2 December 2009
For large systems, calculating the eigenvalues (and eigenvectors) of the Hessian can be extremely time consuming. As a result, it may be helpful to calculate only a subset of eigenvectors. This is possible using an argument to the ENDHESS keyword. If you specify ENDHESS n where n is less than 3*NATOMS, the total number of eigenvalues.
Here is a plot showing the effect of reducing the number of eigenvalues calculated for a large system, the 3557 atom HA 1mer for Indonesia H5 complexed with (2,3) linked sialic acid:
Note that the time saved is rather small.