Author Topic: About modifying the potential energy formula inside the RASPA source code  (Read 541 times)

Cindy

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I looked at the potential energy formula in the RASPA manual and found that I need to modify the FEYNMAN_HIBBS_LENNARD_JONES formula into a higher order form to better use it for the correction inside the molecule, but I can't find the place to define this formula expression in the RASPA source package, can you provide me some guidance?

David Dubbeldam

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Use standard unix utilities like 'grep' for that:
grep -i FEYNMAN_HIBBS_LENNARD_JONES *.c
The potentials are implemented in 'potentials.c'.