AMBER Archive (2007)

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

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue Jun 26 2007 - 10:33:47 CDT

you do indeed have multiple restraints with R3<R2. this won't work.
I don't know how you generated them so cannot help but there is
a problem with the DISANG data.
example from your file:
r1= 1.30, r2= 1.80, r3= 1.21, r4= 1.71,

On 6/26/07, saccenti_at_cerm.unifi.it <saccenti_at_cerm.unifi.it> wrote:
>
> 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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