AMBER Archive (2007)

Subject: AMBER: Group declaration question

From: cristian obiol (c.obiol_at_qf.ub.es)
Date: Wed May 02 2007 - 04:28:19 CDT

Dear Amber users :

I'm using the Carnal program to calculate the RMS deviation of my side chain
atoms once the main atoms are fitted. To do this , first I declared, as the
group 1, the following :

 GROUP grp1 ((RES 200-210, 825-835) & (ATOM NAME C CA N O));

How can I declare the second group as only the side chains ? Is it implemented
some kind of boolean operator ?

 GROUP grp2 ??????????;
  RMS fit1 FIT grp1 s1 ref_set ;
  RMS fit2 grp2 fit1;

Thanks in advance for any suggestion,

Cristian Obiol
Facultat de Quimica
Dept. Quimica Fisica
Marti i Franques 1,
08028 Barcelona, Spain
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