[gmx-users] Per atom energies

[Guilherme Carneiro Queiroz da Silva]

Hi all,

I look on google for any answers for such question in this maillist, and I found related questions but no final answer.

I wish to compute the heat flux for my system using GK relations. I found the gromacs extension force the calculation of the per atom stress (http://www.mdstress.org/index.php/mdstresslib/). However, it still lacks the per atom energies. Did someone manage to extract such properties?

I'm aware i could use enemat but had to do a large numbers of reruns in order to cover each atom obeying the group limit of gromacs, since this could be tedious I'm looking for other solutions. Could editing the trajectory code in order to extract not only forces but also the energies be the only solution?

Thanks for any help,

Guilherme Carneiro


mdStress.org :: MDStressLib<http://www.mdstress.org/index.php/mdstresslib/>
MDStress Library. MDStressLib is a standalone C++ library developed for local stress calculations. This library can be integrated into any molecular simulation code to compute local stress fields in 3D.
www.mdstress.org