Re: [AMBER] dist restraint

From: case <case.biomaps.rutgers.edu>
Date: Sat, 2 Jul 2011 09:00:18 -0400

On Fri, Jul 01, 2011, e p wrote:

> I do your suggestion but I have a problem

Did you read the error message? As Amber messages go, this is a very
informative one:

 ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing; Offending restraint:
******
 H ( 2391)-HG ( 2872) NSTEP1= 0 NSTEP2= 0
R1 = -97.000 R2 = 4.000 R3 = 3.000 R4 = 103.000 RK2 = 5.000 RK3 = 5.000

Also, you will certainly need to equilibrate your system before running
advanced "jar" calculations.

...dac


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Received on Sat Jul 02 2011 - 06:30:03 PDT
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