[gmx-developers] force calculations, especially in do_fnbf()

D. Ensign densign at stanford.edu
Fri May 12 21:50:10 CEST 2006

Quoting Erik Lindahl <lindahl at sbc.su.se>:

> Hi Dave,

I hereby reserve the right to call you "Elvis" whenever I like. "Professor Elvis" if you

> First recommendation: upgrade to 3.3 or later where the calls are
> much easier to understand!

I look forward to that -- but while we have a GROMACS 3.3 core for Folding at home, alas,
it's only the Linux port. So 3.1.4 is where it's at. But all in good time.

> Unless you do free energy, the do_nonbonded() routine only updates
> * Forces in f[]
> * Shift forces (read the manual for expl.) in fshift[]
> * Coulomb energies for groups in egcoul[]
> * LJ energies for groups in egnb[]

Perfect, that's exactly what I needed!

Dan Ensign
Stanford University

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