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Hi Matt
Even with cycle 0 refmac tries to go through proper identification of
atoms and monomers. I am not sure it will
work like that.
I had one small program to assign atom names for these strange
monomers. I need to dig up this. Problem is general solution
without element names at the end is simply impossible.
Garib
On 13 Jun 2006, at 19:42, [EMAIL PROTECTED] wrote:
Garib Murshudov <[EMAIL PROTECTED]> wrote on 06/13/2006
02:21:06 PM:
If there are element names on the columns 77-78 then refmac deals
with them otherwise
dictionary should be available and then refmac takes element name
from dictionary. If dictionary is not available
then it is tough. refmac tries to extract element name from atom
names (have you ever tried to do this. code becomes
very very very long if you want to have a general solution that does
not exist)
Garib
Hi Garib -
Since Dirk had asked for a program that could get element names
from the
monomer library, I figured that Refmac wouldn't have to be guessing
based
on the atom name. Will setting cycles to zero in an idealization
refinement like I suggested produce a pdb file with xyz's and B's
unchanged?
Thanks,
Matt
--
Matthew Franklin phone:(917)606-4116
Senior Scientist, ImClone Systems fax:(212)645-2054
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New York, NY 10014
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