Re: [AMBER] How to Develop New Amber ForceField For Borons

From: David A Case <>
Date: Sat, 3 Mar 2018 17:14:26 -0500

On Sat, Mar 03, 2018, Barış Kurt wrote:

> Hello, there is no AMBER force field parameters for boron-carbon
> boron-oxygen and boron-hydrogen bonds. I have made optimization and EPS
> calculations on Gaussian about them, but I do not know how to develop a new
> forcefield parameters. Is there a tutorial on this topic?

Boron chemistry is notorious complex, but might be simplified if you don't
have boron-boron bonds. A quick literature search might help, especially
if there are only a small number of types of born-containing groups you
need to simulate.

> Additonally, How do I calculate RESP loads for elements that do not have
> ForceField?

Not sure what you really mean here [what is a "RESP load?]: getting RESP
*charges* has nothing to do with the presence or absence of a force field:
it is just an electronic structure problem, and would be straightforward
for any element. Such charges can form the foundation for development of
a full force field, but they are not of great use otherwise.


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Received on Sat Mar 03 2018 - 14:30:02 PST
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