On Mon, Sep 08, 2008, Majeed Shaik wrote:
>
> I am wondering if anyone could give some details about the
> minimisation process in AMBER.
> For example in Gaussian03 for the minimisation four criteria are
> looked , which involve average and maximum forces as well as maximum
> and average displacements.
Amber primarily uses the root-mean-square of the elements of the
gradient vector, controlled by drms.
...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Wed Sep 10 2008 - 06:07:23 PDT
