[Xplor-nih] noePot

[Charles at Schwieters.org]

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


Hi Andreas--

> >
> > > I wonder why the parameters in anneal.py differ so much from the default
> > > values. What is the reason for this?
> >
> > actually, the values in eginput/protG/anneal.py are the same as those
> > set by create_NOEPot. The setup is included to illustrate how changes
> > might be made.
> 
> It is just the documentation in the internet that is not up to date:

Actually, they are correct if you create an NOE potential using the bare
noePot.NOEPot constructor. However, the values are modified by
noePotTools.create_NOEPot. I agree that it is confusing, so I'll
probably change the defaults to match.

regards--
Charles
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.5 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/>

iD8DBQFE9gV2PK2zrJwS/lYRAtjEAJ0X+RimSui4Y04uesR41eemcKDIlQCaA1Ul
f20qERuNy2zabIIPG/B50zY=
=VWMk
-----END PGP SIGNATURE-----