Subject: rename resonances in batch mode?
From: liwenfu24
Date: Sep 2, 2009

Next: 597


Dear Dr. Goddard,


I am going to perform the side chain assignment of a protein with 230 residues.

After the backbone assignment, there are atom names like CA-1, CB-1, C-1 mixed with CA, CB, C.
So, I want to rename Q2 CA-1 to M1 CA and something like that. The accelerator rr can do that.
But it is error prone to rename all these atom names one by one (230 x 3 =~ 1000) .

I am wondering that is it possible to replace all the atom names at once.
For example, we can create a list (4 columns or 2 columns)
And then tell Sparky to read the list and replace all the atom names;

----------------
4 columns
----------------
Q2 CA-1 M1 CA
T3 CA-1 Q2 CA
----------------

----------------
2 columns
----------------
001 M1
002 Q2
----------------

If the atom name to be renamed does not exist, generate a warning file (log).

Thanks in advance!

Best regards,

Liwen Fu