[gmx-users] Getting the virial for each individual atom.

Bogdan Costescu bcostescu at gmail.com
Mon Jan 21 19:41:15 CET 2013

On Mon, Jan 21, 2013 at 7:06 PM, Marcin, Zachary
<zachary.marcin at wilkes.edu>wrote

> dvxx+= x[i][xx] *f[i][XX];

Compare the indexing above with:

> This is the same as the formula that I am trying to solve for (Vi*Pi +
> .5*SUM(Rij * Fij)).

... the ones you want to have. See the difference ? The existing code takes
one atom at a time (i), what you want takes 2 atoms at a time (i & j). You
cannot calculate what you want from there, as the forces are already summed
per atom; Fij are the pairwise forces calculated in the kernels
corresponding to the different potentials.


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