AMBER Archive (2007)

Subject: Re: AMBER: The convergence criteria for the energy minimization of the DNA molecule (dodecmer duplux)

From: Chengwen Chen (chenchengwen_at_gmail.com)
Date: Sat Jan 20 2007 - 21:55:46 CST

Thank you very much. but how to judge the DRMS value to be set? Is there a
generally acceptalbe value for a DNA dodecmer duplex for further MD
simulation ?

On 1/20/07, David A. Case <case_at_scripps.edu> wrote:
>
> On Fri, Jan 19, 2007, Chengwen Chen wrote:
> >
> > When I want to get an optimized structure of the DNA molecule,
> > I find that there is no convergence crtieria implemented in the program.
>
> Look at the DRMS variable. You could find this by searching for
> "convergence
> criterion" in the Users' Manual, or by other means.
>
> ....dac
>
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