AMBER Archive (2007)

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

From: saccenti_at_cerm.unifi.it
Date: Tue Jun 26 2007 - 09:34:05 CDT

I'm a recent amber user, anyway I'm not declaring IFVARI
so I suppose it is assumed to be 0

I attach my DISANG file

Really many thanks
Edo

> 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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>
>
>
> --
> ===================================================================
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> Associate Professor Phone: (631) 632-1336
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> ===================================================================
> 

-- 
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
  • application/octet-stream attachment: upl

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