On Sun, Nov 13, 2011, Dr. Vitaly V. Chaban wrote:
>
> Does the AMBER force field contain LJ-12,6 parameters for calcium? I
> can find parameters for Mg, Zn, etc, yet not for calcium. What is the
> name for this atom type?
We have old parameters in parm10.dat: look for atom type "C0", and the
literature reference there. You would have to create a unit for this: see
$AMBERHOME/dat/leap/lib/ions08.cmd for sample input commands to LEaP that
would do this.
It should be pretty clear that these are not "supported" Amber parameters;
generally, simple fixed charge plus LJ parameters have lots of problems for
divalent ions. So, treat these with care.
....dac
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Received on Sun Nov 13 2011 - 17:30:03 PST
