[gmx-developers] Regd. short range interation code.
spoel at xray.bmc.uu.se
Fri Aug 29 21:52:01 CEST 2003
On Fri, 2003-08-29 at 21:22, Anjan Raghunathan wrote:
> Could anyone tell me if do_fnbf() (in src/gmxlib/fnbf.c , called from src/mdlib/force.c) is only to calculate LJ forces or includes the short range part of the electrostatic force calculations too.
Yes, both VdW and Coulomb
> If so, how do I turn off this short range electrostatic calculation part(in the code), if I plan to take care of it later in the code?
It's probably easiest to make a special array with charges that are all
> Anjan V. Raghunathan
> Graduate Research Assistant
> Computational Electronics Group
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