[gmx-users] Units of Buckingham potential

[xiaojing gong]

.......I am not sure.......Do you have some suggestions?

在 2011年11月15日 上午11:05，Mark Abraham <Mark.Abraham at anu.edu.au>写道：

>  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>
>
>>  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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