[gmx-users] Multisite ion of Mg in Gromacs
vuqv.phys at gmail.com
Fri May 24 12:17:09 CEST 2019
Dear GMX users,
I want to use multisite ion model for Mg2+ and I follow the parameters set
of the paper: https://pubs.acs.org/doi/10.1021/jp501737x
Here they develop these parameters for Q package. In the Lennard-Jones
potentials, they use Aij, Bij terms (eq. 1) while Gromacs use epsilon and
sigma term. The dummy atoms in their model have the repulsive term (Ai) but
not attractive term (Bi=0).
How can I remove the attractive term of dummy atoms in Gromacs?
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