[gmx-users] Units of Buckingham potential

[Mark Abraham]

On 15/11/2011 9:03 PM, xiaojing gong wrote:
> Many thanks for reply.
> Another question, If I use Buckingham potential for CNT, and I want to
> simulate CNT and water, shall I also transfer the SPC.itp from LJ to
> Buckingham potential?
>
> The most important is how to transfer?
> I will appreciate it if you can give me any suggestions.

How would you compute VDW interactions between carbon atoms and water atoms?

Mark

>
> Best
> XJ
>
> 2011/11/14 Mark Abraham <Mark.Abraham at anu.edu.au
> <mailto:Mark.Abraham at anu.edu.au>>
>
>     On 15/11/2011 2:00 AM, xiaojing gong wrote:
>
>         Hi dear all,
>         For Buckingham potential， there is three parameters A B C
>         In GMX, the units of A B C is the kJ/mol, nm, kJ/mol*nm^6， am
>         I right?
>
>
>     Manual section 2.2 defines the units, and 4.1.2 defines the
>     functional form.
>
>     Mark
>     -- 
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