[gmx-developers] introduce effective potential
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Thu May 13 18:24:53 CEST 2004
I would like to replace the non-bonded potential energy functions
(Coulomb and vdW) by the effective potential
U_eff = KT*q/(q-1)*log(1 + (q-1)*[U + epsilon]/KT)
where q and epsilon are the parameters, U is the original
This is equivalent to introduce the scale factor:
q/(1 + (q-1)*[U + epsilon]/KT)
into the forces which acting on the atoms.
To this end, I have modified to code which is used to calculate non-bonded
Because this code was written in assembly and it is very difficult for me
to add the scale factor. I would be very happy if someone can give
I appreciate for any suggestion.
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