Gromacs 2022.2
is there a way to add charges to a trr file without using a dump ? It does not appear trjconv has this capability. ?
The purpose is to use the output in VMD’s “IR Spectrum Density Calculator” tool
regards,
pb
No, there is no way to do this. Trajectories contain dynamical information. Topological data like masses and charges are, by definition, constant, so there is no reason to add them to trajectories.