[gmx-developers] Read the component energy and force from the code during simulation

Yi Isaac Yang yesterday.young at gmail.com
Wed Sep 7 11:44:45 CEST 2016

Dear developers,

I am developing an enhanced sampling method, and I have already realized 
it in AMBER. Now I want to add the code of this method into Gromacs. 
This method need to read the component energy and force of different 
part of the system (like protein, solution, etc.) during the simulation. 
However, I am not very familiar withe the codes of Gromacs, so I don't 
know how to read it. I know when I perform MD simulation using Gromacs I 
can set the groups in "energygrps", then I can read the energy between 
those groups in .edr file. So I think it shouldn't be too difficult to 
read the component energy and force in the codes. Can you tell me how to 
read the component energy and force from the codes?

Thank you very much and best regards,

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