On Wed, Dec 08, 2004, Andrew Box wrote:
> # 13 BEN HC 13 BEN H1 3.07
>
> ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
> Offending restraint:
> ******
> COM ( -1)-COM ( -1) NSTEP1= 0 NSTEP2=
> 0
> R1 = 1.300 R2 = 1.800 R3 = 1.350 R4 = 1.850 RK2 = 20.000 RK3 =
> 20.000
>
> But when i look at the restraint file, this is what it shows.
>
> #
> # 13 BEN HC 13 BEN H1 3.07
> &rst
> ixpk= 0, nxpk= 0, iat= 397, 395, r1= 1.30, r2= 1.80, r3= 3.07, r4= 3.57,
> rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
> &end
>
> Somehow R3 and R4 are getting mixed up.
I have not seen this type of problem before. Can you post the exact RST
file, or at least a part of it, rather than just quoting a few lines? Also,
you can get more useful output for debugging by adding "LISTIN=POUT" to your
file redirection commands. That might (or might not!) help.
....good luck...dac
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Received on Wed Dec 08 2004 - 18:53:01 PST
