AMBER Archive (2007)

Subject: Re: AMBER: Offending restraints????

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue Jun 26 2007 - 08:59:24 CDT

can you show us the actual restraint input from the DISANG file?
do you have ifvari = 0 or 1?

On 6/26/07, saccenti_at_cerm.unifi.it <saccenti_at_cerm.unifi.it> wrote:
>
> 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
>
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-- 
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor                 Phone: (631) 632-1336
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Stony Brook University              E-mail: carlos.simmerling_at_gmail.com
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