Dear all,
I want to model a structure with GLUTATHIONE.
I extracted the GTT-Lines from pdb1gsa.ent with grep an tried
to run antechamber. But all I get is:
Cannot successfully assign bond type for this molecule, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase MAXVASTATE in define.h and recompile bondtype.C
I increase MAXVASTATE, but it did not help, so I set debug to 1.
Now I see:
...
double_a C1 0 0 0 0
double_a O11 0 0 0 0
double_a O12 0 0 0 0
double_a CB1 0 0 0 0
double_a CG1 0 0 0 0
double_a CD1 0 0 0 0
double_a OE1 0 0 0 0
double_a N2 0 0 0 0
double_a CA2 0 1 -4 -1
double_a C2 1 2 0 3
double_a O2 0 0 0 0
double_a CB2 0 0 0 0
double_a SG2 0 0 0 0
double_a N3 1 1 0 0
double_a CA3 0 0 0 0
double_a C3 0 0 0 0
double_a O31 0 0 0 0
double_a O32 0 0 0 0
double 11 CA2 C2 6
Cannot assign bond types for the current valence state
The current valence state (35) is listed as the following
...
More see in ant.log
--
Mit freundlichen Gruessen Best Regards
Joachim Reichelt
WWW: http://bragi.gbf.de/ _/_/_/ _/_/_/ _/_/_/_/
WWW: http://www.gbf.de/sb _/ _/ _/ _/ _/
WWW: http://www.gbf.de/ _/ _/ _/ _/
_/ _/ _/_/_/ _/_/_/
_/ _/ _/ _/ _/
Mascheroder Weg 1 _/ _/ _/ _/ _/
D-38124 Braunschweig _/_/_/ _/_/_/ _/
Tel: +(49) 531 6181 352 FAX: +(49) 531 2612 388
SB - Strukturbiologie
GBF - Gesellschaft fuer Biotechnologische Forschung
German Research Centre for Biotechnology
See me at:
EMAIL: REICHELT.gbf.de WWW: http://www.gbf.de/sb/Reichelt.htm
-- Disclaimer --
Standard > Keyword : Opinions, my own, nobody else's, whatsoever ...
Man muss sich notfalls jemand mieten,
hat man an Geist selbst nichts zu bieten! (Heinz Erhardt)
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
http://www.rosswalker.co.uk/star_wars_sounds/
Received on Thu Jan 12 2006 - 06:10:06 PST
