GROMACS version: 2020.3
I am running Gromacs on a GPU machine, and in order to make it work, I needed to change the value of the parameter “vdwtype” from “pme” to “Cut-off”.
How will this affect the results? Is there any tests I can do to check if this introduces a considerable error?
A brief description of my system:
It consists of the zeolite H-ZSM-5 with methanol molecules in the micropores. The force field for the zeolite is the following: https://doi.org/10.1021/acs.jpcc.5b06010
For the time being, I use the traPPE force field for the methanol molecules.
The goal is to compute the self-diffusivity of methanol in the zeolite.