How to use the Buckingham potentials

lml... at gmail.com lml... at gmail.com
Wed Sep 17 00:24:13 CEST 2008


I notice that there is a Buck4range, close to the format of
Buckingham, but it is for different range. How can I use the
Buckingham potentials as the following format (gromacs has this kind
of Buckingham potentials)?

V(r) = A* EXP(-B*r)-C/r^6

By the way, I want to use the the unit in my input,  kcal/
mol*Angstrom, for C instead of the default angstrom*K_e. How can I
input for this?  I try [angstromkcalmol], but it fails.

Thanks a lot!

Limin







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