[gmx-users] Free energy calculation

[Khadija Amine]

As I have mentioned in my first email, I want to calculate the free energy
of my protein-protein complex.

I want to compute free energies for wild type and mutant complex and
compare them.

*Khadija AMINE*


*Computational Biology*
*Postdoctoral Research Associate*
*Carnegie Mellon University*

On Mon, Nov 28, 2016 at 4:02 PM, Khadija Amine <kh.amine1 at gmail.com> wrote:

> Thank you Williams.
>
> I should try the umbrella sampling tutorial?
>
> My complex is simulated during 20ns. The starting files for free energy
> computing should be the MD production files?
>
>
>
> *Khadija AMINE*
>
>
> *Computational Biology*
> *Postdoctoral Research Associate*
> *Carnegie Mellon University*
>
> On Mon, Nov 28, 2016 at 12:56 PM, Khadija Amine <kh.amine1 at gmail.com>
> wrote:
>
>> Dear Gromacs users,
>>
>> I have a system of protein-protein interaction.
>>
>> Is it possible to calculate the free energy of the complex?
>>
>> If it so, could you please give me an efficient tool to compute the free
>> energy calculation.
>>
>> Any suggestion. Thank you
>>
>>
>> *Khadija AMINE*
>>
>>
>> *Computational Biology*
>> *Postdoctoral Research Associate*
>> *Carnegie Mellon University​*
>>
>
>