Florian Dommert wrote:
> Vitaly Chaban wrote:
>
>
>>> I've got a discrepancy calculating the diffusion coefficient via
>>> Green-Kubo equation and via Einstein equation.
>>>
>>>
>>
>>
>>> $ g_velacc -nonormalize -acflen 1001
>>> $ g_analyze -f vac.xvg -integrate
>>> Do I mis
Vitaly Chaban wrote:
>> I've got a discrepancy calculating the diffusion coefficient via
>> Green-Kubo equation and via Einstein equation.
>>
>
>
>> $ g_velacc -nonormalize -acflen 1001
>> $ g_analyze -f vac.xvg -integrate
>> Do I miss any important keyword here? It seems the result of int
> I've got a discrepancy calculating the diffusion coefficient via
> Green-Kubo equation and via Einstein equation.
> $ g_velacc -nonormalize -acflen 1001
> $ g_analyze -f vac.xvg -integrate
> Do I miss any important keyword here? It seems the result of integration is
> not
> correct in this case
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