GEO-OK — Override interatomic distance check.
AMPAC will halt execution and generate a warning message if any two atoms are within 0.8 Å of one another. A special exception to this rule is threshold for the H-H distance is only 0.4 Å. (This is to prevent the geometry check from stopping in the presence of a hydrogen molecule, which has a bond length of 0.74 Å.) GEO-OK will prevent this test and allow the calculation to proceed. In most cases, this warning message indicates a serious error condition and is the result of a flaw in the geometry specification.
Copyright © 1992-2013 Semichem, Inc. All rights reserved.