Hello:
The problem i see is in flat-well part of the restraint. The r3 value is
less than r2 value (1.8). This should be in increasing order from
r1-to-r4. At that point r2 and r3 will define the flat part of the well.
hope this helps.
Anwer Mujeeb, Ph.D.
UCSF NMR Lab
Jarrod Smith wrote:
>
> monica jain wrote:
> >
> > Hello,
> > I have made a 7 column input file using NMR distance restraint but it is not accepting interproton distances less than 1.8.On running minimization it says check min.out & in that it gave following error -
> > r1 -> r4 (and r1a -> r4a) must be monotonically increasing; Offending restraint:
> > ******
> > H2'1( 26)-H2'2( 27) NSTEP1= 0 NSTEP2= 0
> > R1 = 1.300 R2 = 1.800 R3 = 1.370 R4 = 1.870 RK2 = 20.000 RK3 = 20.000
> > I would be obliged for any help.
> > Thank you in advance.
> > Monica
>
> This is because makeDIST_RST was written assuming the input would be
> proton-proton distances, and 1.8 Angstrom is the sum of their Van der
> Waals radii. So they won't be getting closer than that in any case.
>
> If you really have a system which needs the lower bound set smaller than
> that (I can't think of how you would have this unless there was a bond
> defined between your two atoms and it had a force constant of zero),
> then you will need to edit line 1132 of
> $AMBERHOME/src/nmr_aux/prepare_input/makeDIST_RST.c and plug in your new
> value.
>
> --
> Jarrod A. Smith
> Research Asst. Professor, Biochemistry
> Asst. Director, Center for Structural Biology
> Computation and Molecular Graphics
> Vanderbilt University
>
> jsmith_at_structbio.vanderbilt.edu
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Received on Thu Mar 08 2001 - 10:30:17 PST
