Removing minima and transition states from the database

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.

First off back up the directory.

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.

  mv min.data.removed min.data 
  mv ts.data.removed ts.data
  mv points.min.removed points.min
  mv points.ts.removed points.ts

--mp466 02:05, 24 October 2008 (BST)