AMBER Archive (2003)

Subject: Re: Parameters: additive, lone pair

From: David A. Case (case_at_scripps.edu)
Date: Mon Mar 10 2003 - 10:11:35 CST


On Mon, Mar 10, 2003, William Wei wrote:
>
> In leap parameter loading files, what does additive mean? And in what
> situation I should use additive and lone pairs? Could someone give me a
> general idea or point me to find a literature to read? Thanks.

Please refer to Section 2.3 of the Users' Manual, and take a look at
references [9] to [12] in the bibliography.

"Additive" is a rough synonym for "non-polarizable". There are no Amber
potentials that are additive and have lone-pairs, so if you want to use
that combination, you would have to develop your own sets of parameters.

..good luck...dac

-- 

================================================================== David A. Case | e-mail: case_at_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 ==================================================================