odata files

The following odata template files may be necessary, one for each type of OPTIM job which can be launched by PATHSAMPLE. If CONNECTIONS is set to one or fewer then only an odata.connect template is needed.

• odata.connect: the template file for double-ended pathway searches.

• odata.path: template for pathway calculations to find the two minima connected by steepest-descent paths to a single transition state. Reads in the eigenvector corresponding to the negative eigenvalue (transition mode) from file vector.dump produced by odata.tssearch.

• odata.tssearch: performs a single-ended transition state search.

Please refer to the OPTIM manual[#!optim!#] for details of odata files. In the templates the odata file should not contain any coordinates, and should terminate with the POINTS or CHARMM keyword, as appropriate.