From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Thu Apr 16 2009 - 19:21:19 CDT
I must apologize, but I still have not found the time to update the
library of 20 x 19 / 2 hybrid residues attached to Mutator/Alchemify.
Right now, this library *DOES NOT SUPPORT* CMAP corrections. This is
something you ought to do "manually". Rest assured however that it
will be taken care of shortly.
Sebastian Stolzenberg a écrit :
> Dear Jerome,
> from a CMAP-equilibrated system, I have prepared a CMAP FEP initial
> structure (psf/pdb), using my own CMAP-hybrid-topology definitions (for
> In this regard, can "alchemify" handle CMAP? The reason I wanted to
> double-check with you is that in your "alchemify" C code, I found
> commands, writing out "PSF" as first line, regardless of whether the
> first input psf line was "PSF" or "PSF CMAP".
> Thanks for your help,
-- _______________________________________________________________________ Chris Chipot, Ph.D. on leave from Nancy Université, CNRS Theoretical and Computational Biophysics Group Beckman Institute University of Illinois at Urbana-Champaign 405 North Mathews Phone: (217) 244-5711 Urbana, Illinois 61801 Fax: (217) 244-6078 E-mail: chipot_at_ks.uiuc.edu Christophe.Chipot_at_edam.uhp-nancy.fr Web: http://www.ks.uiuc.edu http://www.edam.uhp-nancy.fr To sin by silence when we should protest makes cowards out of men Ella Wheeler Wilcox _______________________________________________________________________
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