GROMACS version: 2024
GROMACS modification: No
Hi all!
Does anyone have input on how exactly GROMACS implements the Debye Method via the [gmx scattering command?] (gmx scattering - GROMACS 2024 documentation)
I am attempting to simulate structural changes of P3HT as temperature changes over time. Yet when I use the gmx scattering command, I am getting negative scattering intensities. It is from my understanding that this is impossible using the Debye Equation
GROMACS must have a different implementation that I do not fully understand yet, but I cannot find anything in the documentation.
Any comment and/or assistance is welcome; Thanks!