pbc correction for nve unwrap trajectory aiming calculation of diffusion coefficient

From: Santanu Santra (santop420_at_gmail.com)
Date: Mon May 04 2020 - 23:54:19 CDT

Dear all,
              I am trying to calculate diffusion coefficient of a solvent
modelled in charmm 36. In this guise, I am trying to generate *NVE
trajectory with unwrap condition. *But I am confused about few things.
(1) *PBC should be off / on*
(2) *PME should be off / on*

I find few literatures where it has been mentioned that *pbc corrections*
are necessary while generating trajectories for diffusion coefficient

Any kind of suggestions are highly appreciated.

Thanks and regards.


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