[gmx-users] f(x) g(x) h(x)in the user defined potential functions
Mark.Abraham at anu.edu.au
Sat Oct 25 02:03:48 CEST 2008
He, Yang wrote:
> Hi Mark,
> Thank you for your reply. From your point of view, I wonder whether you mean I need to write a table based on different interaction types and then change the source code for recognition when running my case in the gromacs.
Yes that's what I said.
> I just have no idea about that .Can you give me further suggestion about that? I am stuck by this point
I'm afraid you'll have to look carefully at the data structures GROMACS
builds during neighbour-searching and build in some hook to allow you to
use the correct tables later in src/gmxlib/nonbonded.c. You're own your
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