Hi Charles we are planning to do some refinement in a water box and with electrostatics turned on. I found a pointer to your example scripts in a blog post from a while back: http://kpwu.wordpress.com/2012/02/08/water-refinement-in-xplor-nih/. According the the post there seemed to be a known problem with large DIHE terms, however, the comment on the file hasd dissapeared so i presume this has been fixed (It didn't seemed to be mentioned in the release notes)?
regards gary -- ------------------------------------------------------------------- Dr Gary Thompson [Homans Lab Research Coordinator] Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024 email: garyt at bmb.leeds.ac.uk Fax +44-113-3431935 -------------------------------------------------------------------
