AMBER: Offending restraints????

From: <saccenti.cerm.unifi.it>
Date: Tue, 26 Jun 2007 15:48:21 +0200 (CEST)

Dear all,
I'm gettig this error when staring a minimization:

What's wrong?

Note that this upls have been "perturbed" so that
that the actual 33 MET HN 33 MET QG 2.27
was indeed 33 MET H 33 MET QG 4.54

Maybe 2.27 is so tight that Amber refuses it?

many many Thanks
Edo

>>>
 Here are comments from the DISANG input file:
 #

 # 33 MET HN 33 MET QG 2.27


 ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
Offending restraint:
******
 HB ( 812)-COM ( -1) NSTEP1= 0 NSTEP2=
   0
R1 = 1.300 R2 = 1.800 R3 = 1.610 R4 = 2.110 RK2 = 20.000 RK3 =
20.000



-- 
Dr Edoardo Saccenti
CERM Magnetic Resonance Center
University of Florence
Fiorgen Foundation
Via Luigi Sacconi n 6
50019 Sesto Fiorentino
(FI) Italy
Tel: +39 055 4574281
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jun 27 2007 - 06:07:33 PDT
Custom Search