[gmx-users] Units of Buckingham potential

[xiaojing gong]

Many thanks

2011/11/15 Mark Abraham <Mark.Abraham at anu.edu.au>

>  On 15/11/2011 9:17 PM, xiaojing gong wrote:
>
> .......I am not sure.......Do you have some suggestions?
>
>
> No. The two functional forms are incompatible. GROMACS only allows you to
> define one set of nonbonded parameters, so you can only use one functional
> form in a given simulation. This is fixed in the [defaults] section. I
> suggest you go and look at how the literature models CNT plus water.
>
> Mark
>
>
>
> 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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>>
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