From: Chris Harrison (char_at_ks.uiuc.edu)
Date: Thu Jan 22 2009 - 11:48:23 CST
My mistake. This was me thinking in conceptual terms of how the entire
perturbation occurs from 0 to 1 and forgetting to think about the actual
code and tcl wrapper. The current implementation is the better way to go.
(Well, bully for me! Must've been thinking more clearly when I wrote the
code. ;) ). It should be committed to cvs in several weeks.
C.
-- Chris Harrison, Ph.D. Theoretical and Computational Biophysics Group NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801 char_at_ks.uiuc.edu Voice: 217-244-1733 http://www.ks.uiuc.edu/~char Fax: 217-244-6078 2009/1/22 Jerome Henin <heninj_at_gmail.com> > Oops, sorry S¨¦bastien, I don't know why I thought it had made it into > CVS already. > > Chris: having NAMD handle "lambda-lists" would be convenient, but it > fairly easy to script them in Tcl already - that is still true with > double-wide sampling. If implementing it takes you a long time or > increases the complexity of the code, I won't be pushing for it. > > Jerome > > 2009/1/22 Chris Harrison <charris5_at_nd.edu>: > > I've implemented doublewide with both a forward and reverse work lambda--00151750d9e0007be9046115e188--
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:16 CST