[gmx-users] Units of Buckingham potential

[xiaojing gong]

So, I also check the literature, for water, using flexible SPC model, in
Buckingham potential form........
How do I use the Buckingham potential form for flexible SPC model?
rewriting the itp for water?

Best
XJ

在 2011年11月15日 下午12:12，xiaojing gong <xnzgxj at gmail.com>写道：

> 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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>>
>>
>>
>>
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