On Wed, Oct 26, 2016 at 2:27 PM, Aishani Prem <aishaniprem.gmail.com> wrote:
> Hi All,
> I ran MD calculations on a set of protein mutants in generalized born
> model. I want to know if there is any way I can calculate the van der waals
> and electrostactic energy using cpptraj?
>
hi,
If you also like working with Python, you can access cpptraj and sander via
pytraj (already in AmberTools)
I made a tutorial here:
http://amber-md.github.io/pytraj/release/1.0.4/tutorials/energy_decomposition.html
cheers
Hai
>
> --
> Thank You and Regards,
> Aishani Chittoor Prem
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Received on Wed Oct 26 2016 - 17:30:02 PDT
