[gmx-users] Interaction energy between helices

[Natalia Alveal F.]

Thanks Justin, but for how long do this new simulation?
Natalia


2014-06-11 18:14 GMT-04:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 6/11/14, 5:36 PM, Natalia Alveal F. wrote:
>
>> Dear Gromacs users,
>> I want to calculate the energy of interaction between two helices of a
>> protein, but g_energy dont have the option for -ndx file to select these
>> specific residues of a helix. How I can do this?
>>
>>
> That's what energygrps in the .mdp file are for.  Re-calculate the
> energies with mdrun -rerun using the new .tpr file.
>
> -Justin
>
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-- 
Natalia Alveal Fuentealba
Ingeniera en Bioinformática
Laboratory of Membranes Proteins Structure and Signalling
Departamento de Fisiología
Pontificia Universidad Católica de Chile
Alameda 340, Santiago, Chile
Fono: 56-2-3542877