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Hello Olivier-- > I replaced the protocol.initNBond() by the xplor command and > added the ELEC potential. It did accelerate greatly the > calculation, so that's one good point. The energy for the ELEC > potential is 0.00, but I guess it is normal since I do not have > actual charges in the structure. what happened to your charges? Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkxR5ZcACgkQPK2zrJwS/lalkACggvfAx/TnHMVDuBka6EATOHZH 7zQAn3BbnUuylu5XUFf2prZtXjcpZLbi =hDAr -----END PGP SIGNATURE-----
