[apbs-users] Writing potentials at specific atomic positions

[Murga, Leonel]

Hello to all,

What is the difference between Write Pot and Write Atompot? The description is identical for both of them but the numbers come out different.

Also, is there a way to get the value of the electrostatic potential at specific atomic positions without having to write the potentials for every atom and then extracting the information for the ones I want?

Thanks for the help

Leo

[Baker, Nathan]

Hi Leo –

 

“write pot” writes out the potential values across a grid of points that spans the computational problem domain.

 

“write atompot” writes out the potential at all atomic positions.  There is not currently an option to select only a subset of atoms for output.

 

Thanks,

 

-- 

Nathan Baker

Advanced Computing, Mathematics, and Data Division — Pacific Northwest Natl Lab

Division of Applied Mathematics — Brown University

+1-509-375-3997 — http://go.usa.gov/xWY9Y