On Wed, Feb 17, 2016, Sehrish Naz Aijaz wrote:
> I am facing problem in performing MD simulation of a system enclosing
> ligand and mercury but I am unable to generate parameters for mercury
> metal ion as I did not have expertise in Gaussian (QM) and DFT. Can
> anyone provide me mercury parameter files because whenever I generate
> mercury.mol2 it shows zero XYZ coordinates with zero charge. I have
> tried nonbonded metal ion script for zinc ions but unable to generate
> parameter as my mercury.mol2 files is always blank with zero coordinates
> and charge. Please help me what should I do and if anyone can provide
> the parameter file for mercury. Thanks
I think we need to know more about exactly what you did. A unit for Hg2+
is in the atomic_ions.lib file (which is loaded by recent leaprc files...check
the one you are using), and parameters are available from the various
frcmod.ionslrcm* files (see Section 3.10 of the manual for details.)
....dac
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Received on Wed Feb 17 2016 - 07:00:07 PST
