Dear Mr. Case,
I only use forcefield and no other models.
Best regards,
On Sat, Jun 14, 2025 at 10:18 PM David A Case <dacase1.gmail.com> wrote:
> On Thu, Jun 12, 2025, Hňa Lę via AMBER wrote:
> >
> >Pardon my dumb question, for I'm new to physics.
> >I know that cpptraj can calculate electron density (ED) along a
> coordinate.
> >But I am not sure if it can calculate ED for the surface of a molecule.
> >If it can, how can I calculate it?
>
> Amber generally uses force fields, which don't have any notion of electron
> densities.
>
> Are you using QM/MM or some other model that knows about electrons? If so,
> my guess is that you will need to use some QM analysis tool if you need
> plots of electron densities.
>
> ....dac
>
>
--
*Lê Thanh Hòa (Mr.)*
*Graduate student at International University, Vietnam National University *
*Linh Trung Ward, Thu Duc District, Ho Chi Minh City, Viet Nam*
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Received on Mon Jun 16 2025 - 21:00:03 PDT
