On Mon, Oct 10, 2005, Ilyas Yildirim wrote:
>
> I have modified some files in $AMBERHOME/src/sander to include a new
> mixing function for the TI approach. The old mixing function is
>
> f(x,k) = (1-x)^k
>
> while the new mix. function is
>
> f(x,k) = (1-x)^k * sum_(i=0 to k-1) { combination(k-1+i,i) * x^i }
>
> The old mixing function is still available. In order to use the old one,
> set icfe=1. If u want to use the new mix. function, use icfe=2 option. I
> put a test case in $AMBERHOME/test/ti_eth2meth_gas directory. A 0README
> file is available in this test case directory.
Thanks, Ilyas. Can you expand on the above description some? What is the
definition of "combination"? And can you add a few setences about what
the
purpose of this is, and what values of "k" you find to be good ones, etc?
Readers will need some guidance about how/when/why to use icfe=2 rather
than
icfe=1.
...thanks...dave
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Wed Apr 05 2006 - 23:49:52 PDT
