[gmx-users] Units of Buckingham potential

[xiaojing gong]

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.

Best
XJ

2011/11/14 Mark Abraham <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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