On Thu, Aug 08, 2013, Mallipeddi, Premalatha wrote:
>
> I am having trouble with Magnesium charges. It seems the charge
> of Magnesium is considered as zero
What exactly causes you to think this? leaprc.ff99SB loads ions94.lib, which
in turn defines the charge of the "MG" atom in the "MG2" residue to be 2.0.
You can use the "desc" command in tleap to examine properties of every atom,
or use ParmEd (or other tools) to examine what is in the prmtop files
that LEaP creates.
When I run your example, the result of "charge receptor" is this:
Total unperturbed charge: 4.000000
Total perturbed charge: 4.000000
So I don't see anything wrong.
....dac
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Received on Thu Aug 08 2013 - 18:30:03 PDT
