Removing minima and transition states from the database: Difference between revisions
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Sometimes it is necessary to remove certain stationary points from the database files. |
Sometimes it is necessary to remove certain stationary points from the database files. |
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Deleting the files by hand will damage the numbering schemes within the pathsample databases. |
Deleting the files by hand will damage the numbering schemes within the pathsample databases. |
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Therefore use the keyword REMOVESP. |
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REMOVESP |
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ts.data.removed, min.A.removed, min.B.removed, points.min.removed and points.ts.removed are created |
ts.data.removed, min.A.removed, min.B.removed, points.min.removed and points.ts.removed are created |
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with a consistent numbering scheme for the remaining stationary points. The first lines of min.remove |
with a consistent numbering scheme for the remaining stationary points. The first lines of min.remove |
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Revision as of 22:17, 11 November 2008
Sometimes it is necessary to remove certain stationary points from the database files. Deleting the files by hand will damage the numbering schemes within the pathsample databases. Therefore use the keyword REMOVESP.
The minima specified in files min.remove and ts.remove are removed and new files min.data.removed, ts.data.removed, min.A.removed, min.B.removed, points.min.removed and points.ts.removed are created with a consistent numbering scheme for the remaining stationary points. The first lines of min.remove and ts.remove must contain a single integer, which is the number of stationary points listed for removal on the remaining lines.
--mp466 02:05, 24 October 2008 (BST)