AMBER Archive (2007)

Subject: RE: AMBER: Offending restraints????

From: saccenti_at_cerm.unifi.it
Date: Tue Jun 26 2007 - 09:23:45 CDT

I noitice that, but that values are created by the program...

> As the error message states, you must have R1, R2, R3 and R4 monotonically
> increasing. According to the message, you have
>
> R1 < R3 < R2 < R4
> ^^^^^^^^
>
> Gustavo.
>
>> -----Original Message-----
>> From: owner-amber_at_scripps.edu
>> [mailto:owner-amber_at_scripps.edu] On Behalf Of saccenti_at_cerm.unifi.it
>> Sent: Tuesday, June 26, 2007 9:48 AM
>> To: amber_at_scripps.edu
>> Subject: AMBER: Offending restraints????
>> Importance: High
>>
>> 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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-- 
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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