[gmx-users] Units of Buckingham potential

[Mark Abraham]

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

>
> ? 2011?11?15? ??11:05,Mark Abraham <Mark.Abraham at anu.edu.au 
> <mailto:Mark.Abraham at anu.edu.au>>? ?:
>
>     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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