[gmx-users] enthalpy of ion + protein interaction

[Tsjerk Wassenaar]

Hi Andrew,

For such ions you'll need QM methods to properly describe the interactions
with a protein.

Cheers,

Tsjerk
On Mar 16, 2014 4:22 PM, "Andrew Bostick" <andrew.bostick1 at gmail.com> wrote:

> Dear gromacs users
>
> I want to obtain enthalpy of Cu2+ + my protein interaction.
>
> How to calculate that? Is g_energy appropriate for my case?
>
>
> Any help will highly appreciated.
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