Dear Guys,
I'm trying to use some Lennard Jones parameters for unbound Ti but I'm
having some issues. The parameters are sigma=2.20 Angstrom epsilon=0.580
kcal/mol.
I added the following line to the frcmod file:
NONBON
Ti 2.2000 0.580
In the prmtop file the corresponding A coefficient is 3.0539*10^7, while
according to A=4*epsilon*sigma^12 I expected it to be 2.982*10^4.
Even during my simulation it seems that the VdW radii of this metal is too
large.
How can I correctly specify the LJ parameters?
Thanks
Best Regards
Stefano Motta
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Received on Thu May 23 2019 - 08:00:02 PDT
