According to the error message your offending atom has a type:
chemical=FPAF
scatter.lib assigns scattering factors based on chemical type, and there
are ones for "F" and "F-1" but of course not "FPAF" - this would likely
be the source of your problem. The quick fix is to make your own copy
of scatter.lib and edit the files that reference it to pick up the local
copy.
Phil Jeffrey
Princeton
Jian Wu wrote:
Dear all,
I am refining a structure in which there is an fluorine atom in the
inhibtor. When I go on the energy minimization in CNS, an unusual error
happened to this atom:
Program version= 1.1 File version= 1.1
CONNECt: selected atoms form 9 covalently disconnected set(s)
list of isolated (non-covalently bonded) atoms:
--none--
list of isolated (non-covalently bonded) di-atomic molecules:
--none--
%XRASSOC-ERR: missing SCATter definition for ( $ RX4 300 FAF )
chemical=FPAF
%XRASSOC error encountered: missing SCATter definition for SELEcted atoms.
(CNS is in mode: SET ABORT=NORMal END)
*****************************************************
ABORT mode will terminate program execution.
*****************************************************
Program will stop immediately.
I have check the topology file, the paramter file, and the scatter.lib
file, but found nothing is unusual in these files. Had anyone ever
encountered this problem before?
Any suggestion would be welcome and thank you in advance!
Best Regards,
Jian Wu
--
Jian Wu
Ph.D. Student
Institute of Biochemistry and Cell Biology
Shanghai Institutes for Biological Sciences
Chinese Academy of Sciences (CAS)
Tel: 0086-21-54921117
Email: [EMAIL PROTECTED] <mailto:[EMAIL PROTECTED]>
