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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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