Dear Akash,
For local equilibration, your simulation time should be at least equal
to Brownian relaxation time ~ a^2/D, where 'a' is particle radius and
D is the 3D diffusion coefficient. This would imply that your MSD
should be at least .6 * a^2.
Some other possible checks:
i. Make sure MSD versus t is linear at long times. Alternatively,
check that MSD / t is showing a plateau at long times.
Regards,
G
Gaurav Goel, PhD
Assistant Professor
Department of Chemical Engineering
Indian Institute of Technology, Delhi
Hauz Khas, New Delhi 110016
India
On Thu, Jun 29, 2017 at 9:32 PM, Pandya, Akash
wrote:
> Hi all,
>
> I performed Mean Square Deviation for my ligand molecules in x, y, z
> directions in order to obtain the diffusion coefficients. From my
> understanding, the square root of the highest MSD value should be significant
> enough to interpret that the ligand molecules have in fact moved enough
> during the course of the simulation. This may seem like an ambiguous
> question, but what would you deem a suitable value for MSD, for diffusion
> coefficients to be appropriate to measure?
>
> Many thanks,
>
> Akash
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