AMBER Archive (2006)

Subject: Re: AMBER: increase force constants

From: David A. Case (case_at_scripps.edu)
Date: Thu Aug 24 2006 - 17:56:33 CDT

On Thu, Aug 24, 2006, Mahalakshmi Sahasranaman wrote:
>
> In restrained Molecular dynamics using NMR constraints, I would like to do a
> 20ps simulation. I want to increase linearly the force constants for all
> DNA-DNA constraints from 3.2 to 32 kcal over 3ps and remain at 32Kcal for
> final 17ps of the simulation. How to increase linearly the force constants
> for all DNA-DnA constraints from 3.2 to 32 kcal over 3ps and then remain at
> 32kcal for the final 17ps ?

Take a look at the NMR tutorial:

    http://amber.scripps.edu/tutorial/dna_NMR/nmr_dna_tutorial.htm

Scroll down to (or search for) the section illustrating weight change
commands with type='REST'. As far as I can tell, this shows how to do exactly
what you are asking for.

....good luck....dac
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