GROMACS version: 2020.3
My goal is to compute the self-diffusivity of methanol in the zeolite H-ZSM-5. I have started the first test simulations using the traPPE force field for methanol.
According to the traPPE web site (http://trappe.oit.umn.edu/#param_content), simulations should be carried out with “analytic tail corrections for the Lennard-Jones Interactions”.
How do I specify such tail corrections in Gromacs?
The system is the same as I described in this recent post:
How will using “vdwtype = Cut-off” instead of “vdwtype = pme” affect the results?