On 28/06/2011 8:49 PM, manana koberidze wrote:
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?
Since it depends only on inter-atomic coordinates, it should be
possible. Before that, get some experience with normal GROMACS simulations.
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
