On Fri, 2010-02-26 at 16:50 +0100, Gerard DVD Kleywegt wrote:

But it still won't solve Miri's problem. I think what she is asking

for is a

program that detects which atoms should be matched to which,

irrespective of

their names (i.e., not assuming they are called " CA ") and order

(i.e., not

nicely sequential such as amino-acid residues), and then applies the

operator

that follows from that.

How about FM option in molrep?
http://www.msg.ucsf.edu/local/programs/ccp4-6.0.2/html/molrep.html#FM

Other MR programs can be used as well, just generate FC from one model
in a suitable cell and run search with another.

HTH,

Ed.

--
Edwin Pozharski, PhD, Assistant Professor
University of Maryland, Baltimore
----------------------------------------------
When the Way is forgotten duty and justice appear;
Then knowledge and wisdom are born along with hypocrisy.
When harmonious relationships dissolve then respect and devotion arise;
When a nation falls to chaos then loyalty and patriotism are born.
------------------------------   / Lao Tse /