Reg: deciding cell basis vector

From: Akshay Bhatnagar (
Date: Mon Jul 21 2014 - 08:57:57 CDT

Hello everyone

I am having an amino acid for simulation in 20 angstrom water box. the
system is at the origin.

Can anyone tell me the criteria to decide the cell basis vector for x, y
and z dimensions apart from what is there in the tutorial.

Also, is it correct to say that PME should be the which can be factorize by
2,3 or 5 and the ratio of cell basis vector/PMEGridSize should be slightly
less than 1 (around 0.9).


With Regards
Akshay Bhatnagar
PhD Student
BITS Pilani Hyderabad Campus

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