[gmx-users] Units of Buckingham potential
Mark.Abraham at anu.edu.au
Tue Nov 15 11:05:49 CET 2011
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?
> 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.
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