Re: alchemify with CMAP?

From: Chris Chipot (
Date: Thu Apr 16 2009 - 19:21:19 CDT

Dear Sebastian,

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,
> Sebastian

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
       To sin by silence when we should protest makes cowards out of men
                                                     Ella Wheeler Wilcox

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