Hello. I am interested in obtaining the AMBER forcefield parameters R* and
epsilon (van der Waals radii and well depth) for Zn to run a MD simulation.
Does anyone have these parameters or approximations?
J. Aqvist parameterized the alkali and alkaline earth metals by
performing free energy pertubation simulations in aqueous solution. He
calculated the A and B values necessary to obtain the AMBER van der Waals
radii parameters (J. Phys. Chem. 1990, 94, 8021-8024). If anyone has done
a similar simulation with Zn, please contact me.
Thanks in advance,
Katherine W. Abold
Graduate Student in Medicinal Chemistry
University of Michigan
kabold_at_umich.edu
Received on Thu Jun 07 2001 - 15:16:14 PDT
