Hi Hirdesh,
as far as I know, MMPBSA doesn't automatically strip anything, you have
to explicitly tell it to do so.
Can you share with us the input you're using so that we can track the
error? Perhaps you're stripping the Mg2+ ions with ante-MMPBSA?
Cheers,
Bruno
On 14/09/16 07:06, Hirdesh Kumar wrote:
> Hi,
>
> I am trzying to calculate binding energy between two proteins using MMPBSA
> method. I found that all ions were automatically deleted by ptraj. However,
> I want to keep Mg2+ intact in my system. How can I do this.
>
> Thanks,
> Hirdesh
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Received on Wed Sep 14 2016 - 08:30:02 PDT
