Dear Sako,
it has been parameterized already:
http://scitation.aip.org/content/aip/journal/jcp/141/24/10.1063/1.4904545
obviously, you need to check if their parameters work for QDs (they have
tested them for periodic solids). You should check if the resulting QD
still has some degree of crystall
Thank you. is there any tutorial to do that? I know I should do it with
Quantum mechanics (e.g. gaussian package), but I don't know how.
best regards,
On Mon, Oct 17, 2016 at 1:22 AM, Justin Lemkul wrote:
>
>
> On 10/15/16 1:35 PM, SAKO MIRZAIE wrote:
>
>> Dear all,
>>
>> I want to simulate the
On 10/15/16 1:35 PM, SAKO MIRZAIE wrote:
Dear all,
I want to simulate the quantum dot PbSe (QD) by gromacs and amber 99sb FF.
but, as you know, gromacs doesn't know this QD and its MD parameters is not
exist. how can I find the Lennard jones parameters and partial charges for
this QD?
I don
Dear all,
I want to simulate the quantum dot PbSe (QD) by gromacs and amber 99sb FF.
but, as you know, gromacs doesn't know this QD and its MD parameters is not
exist. how can I find the Lennard jones parameters and partial charges for
this QD?
best regards,
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