-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Hi Tom--
>
> I am having trouble using the non-bonded terms in energy minimization
> routines in XPLOR-NIH.
>
> The way I read the docs is that if I turn repel off ( repel=0) I get the
> L-J force, which
> has both attractive and repulsive terms,
>
the following should enable the Lennard-Jones term:
! Parameters for Lennard-Jones and electrostatics
parameter
nbonds
repel 0
atom wmin=0.01 tolerance=0.5
nbxmod=3 cutnb=11.5 ctonnb=9.5 ctofnb=10.5 tolerance=0.5
rdie vswitch switch
end
end
hope this helps get you some attractive forces...
regards--
Charles
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.2.1 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/>
iD8DBQFBWWSKPK2zrJwS/lYRAnXwAJ4j8VYgpBG3MkUCxLXgcs50dxX9cwCfY8cl
x89eqYLvjMW/hIq8k9CZOWU=
=8TWm
-----END PGP SIGNATURE-----
