AMBER Archive (2007)

Subject: Re: AMBER: offending restraint

From: David A. Case (case_at_scripps.edu)
Date: Sat Jul 21 2007 - 20:35:51 CDT

On Sun, Jul 22, 2007, Jena M wrote:
>

>
> ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
> Offending restraint:****** C10 (10811)-C11 (10812)-C12 (10813)-C14 (10815)
> NSTEP1= 0 NSTEP2= 0R1 = 0.000 R2 = -97.210 R3 = -97.210 R4 =
> 360.000 RK2 = 250.000 RK3 = 250.000
>
> What does this means?

"Monotonically increasing" means that r1 <= r2 <= r3 <= r4. Your values
have r1 > r2, (for example) and don't fit the rule. If you changed r2 and r3
from -97.21 to 262.79, that would lead to values that were monotonically
increasing. But only you know what you really want the restraints to be.

...regards...dac

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