On Tue, Jun 26, 2007, saccenti.cerm.unifi.it wrote:
> I noitice that, but that values are created by the program...
> >> 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 =
By default, the makeDIST_RST program assumes a lower bound of 1.8 angstroms.
This makes sense for ordinary "NMR" restraints between atoms that are not
bonded to each other.
If you have upper bounds (as above) of 1.61 Angstroms (!), you will have to
either create the restraints by hand, or manually modify the DISANG file for
these unusual restraints.
...good luck...dac
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Received on Wed Jun 27 2007 - 06:07:36 PDT
