[gmx-users] About extracting the non-bonded forces

[Lovuit CHEN]

Hello everyone,


I was trying to export non-bonded forces (e.g. LJ, Coulomb) from GROMACS during MD simulations, for post-processing of personal projects. But I am not sure where to look at. I heard the non-bonded forces are calculated with assembly loops, do I have access to them? Which places in the installation directory should I look at?


Also, in the case of small non-bonded interactions (like 2 orders of magnitude smaller to bonded forces), how much difference it make for my simulation if I just remove the [pairs] directive in the topology input file?


(I am using GROMACS 4.5, BTW, I couldn't upgrade to the latest because the research group did heavy customization on this version)


Thank you very much!


Lovuit