[Xplor-nih] Re: Speaking of custom energy terms...

[Charles at schwieters.org]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1


SUSAN VARNUM <huskyrunnr at msn.com> wrote:

> I've noticed two examples in the literature where folks have used step
> potentials rather than "square well" potentials for some of ther
> restraints. Is there an easy way to convert the NOE restraint from
> square to step?  I've been using an ad-hoc solution of setting the
> upper bound to 99 angstroms but this is only good for proteins with
> extended chains that do not exceed this distance.  It does not appear
> that I can use a value larger than 99 angstroms because I get an error
> message in my out file if I try that.
> 

> >
> > With NOE restraint of the form
> >
> > (    ) (    ) 20.0 0.0 150.0
> >
> > I get, in my .out file
> >
> > NOEPot:addRestraints: error adding restraint
> >

This is my mistake- it will be fixed in the next release. However, I
wonder if this is really a problem in practice?

best regards--
Charles
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.3 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/>

iD8DBQFE4jLYPK2zrJwS/lYRAq9rAJ9qI3vyGHdNtwaThXw2ro4hVnKeLQCfaVA8
zDRolUkAWnoT8QMZ5V8C9xU=
=o/J5
-----END PGP SIGNATURE-----