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<div class="moz-cite-prefix">Hi,<br>
<br>
Please don't send the same mail multiple times.<br>
<br>
Your request is not clear enough. Do you want forces on different
parts of the system or between different parts of the system? The
latter is difficult to obtain.<br>
Note that with PME, which is what you should be using in most
cases, it is difficult, if not impossible, to decompose forces and
energies between group (pairs).<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2016-09-07 11:46, Yi Isaac Yang wrote:<br>
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<div dir="ltr">Dear developers,
<br>
<br>
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?
<br>
<br>
Thank you very much and best regards,
<br>
Isaac
<br>
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