How to choose the center of inclusion sphere?

[TianmingQu]

Hi,

How can I choose the center for the inclusion sphere?

I run povme2 on my traj but the volume calculation keeps returning zero A^3. I thinks it is because I did not set the center correctly.

Could you give me some instructions on this?

Best,
Tianming

[TianmingQu]

I think the inclusion sphere I defined is fine. From VMD it shows that the sphere cover the pocket. But the calculation returns zero as the result, why is this happened? I didnt change any parameters in the "sample_POVME_input.ini" script except for the inclusion sphere and the pdb name.

[TianmingQu]

FYI, attached is the pocket region with and without the inclusion sphere.