Re: Parameters: additive, lone pair

From: David A. Case <>
Date: Mon, 10 Mar 2003 08:11:35 -0800

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:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Mon Mar 10 2003 - 16:53:01 PST
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