Hi David, what is the main problem with RF? Why do you not recommend it? The paper Walser, Hünenberger, et.al.<http://www3.interscience.wiley.com/journal/79503038/abstract>, Gargolla Hünenberger et.al.<http://www.proteinscience.org/cgi/content/abstract/12/10/2161> suggest that RF is OK for proteins and Nina and Simonson<http://pubs.acs.org/cgi-bin/article.cgi/jpcbfk/2002/106/i14/html/jp013855m.html>say it is OK for RNA.
I'm thinking about using it since my 2D FFT won't be included in 4.0 and thus PME doesn't scale for large systems. The system is cellulose and lignin. Thanks Roland On Fri, Aug 29, 2008 at 2:26 PM, David van der Spoel <[EMAIL PROTECTED]>wrote: > > > I also noted that there now is a recommendation against cut-offs (bad) but > for PME (good) or reaction fields (almost as bad). This is of course a bit > up to ones taste, but I would definitely argue against recommending RF. > > > -- > David van der Spoel, Ph.D., Professor of Biology > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
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