[gmx-users] Tabulated potential for metal-oxide

[manana koberidze]

Dear All,

I've just started using GROMACS, I've read the manual and searched the
mailing list but still confused. I'm trying to simulate metal oxidation with
GROMACS. As a first step, I'm trying to tabulate the EAM (Embedded atom
potential), which in addition to residual pair-pair repulsion includes the
energy required to embed atom i in a local electron density rho, where rho
is defined as:
                                rho_i=SUM{k_j*exp(-beta_j*(r_ij-r*_j)) }
k, beta, r*_j are known parameters and the sum runs over all other atoms.

Is there any way to tabulate the energy functional of such local electron
density?

Manana

Post-graduate student,
Aalto University, School of Science
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