Re: AMBER: RDC refinement

From: David A. Case <>
Date: Fri, 8 Dec 2006 15:52:11 -0800

On Fri, Dec 08, 2006, Lee, Young-Tae wrote:
> I am carrying out minimization and rMD of NMR structures using Amber9. How
> can I set a force constant for RDC restraints?

The DWT variable (p. 189) does this.

> Also how can I start rMD with alignment tensors from last alignment tensor
> set in the previous minimization? Or not much important to have such initial
> tensors?

It's often not necessary. If you want to do that, however, you will have to
manually type the results from the previous run into the s11,s12...,s23
input values for the current run. (p. 190).

...good luck....dac

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Received on Sun Dec 10 2006 - 06:07:07 PST
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