GROMACS version: 2019.1
GROMACS modification: No
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Hi there, I have currently used rmsd, rdf, gyr basic functions to analyse shift/movement of a particular atom respective to another (or residue/protein to another molecule excluding water interactions…).
Log file has various different energy profiles. Can this be used to measure discrete charges on a particular atom’s of a two adjacent species?
Is there a GROMACS toolset that is available to measure and analyse a non-bonded (bonded) discrete charge-charge interactions by particular pair of atoms using a md-run trajectory?
Is there a simple way to achieve such energy interactions?