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Hi Mark-- > Thanks a million Charles -- "fixupCovalentGeom" was the culprit. VdW > energies are now nice and negative, similar to results from > refine_gentle.inp. > I'm glad we cleared that up. Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFI/hDTPK2zrJwS/lYRAjwSAJ9FMNTa9jfXsx6SLzQKTNLAc0iE1QCeMTPe QDQrxbWu2q4cDVjXj31TZt8= =Zifc -----END PGP SIGNATURE-----
