Charmm36 and lj-pme setting

User discussions
1

GROMACS version:2025
GROMACS modification: No

Using chamm36 and LJ-PME is this a good setting?

cutoff-scheme         = Verlet
coulombtype           = PME
vdwtype               = PME
vdw-modifier          = Potential-shift-verlet
DispCorr              = No
rvdw                  = 0.9
rcoulomb              = 0.9
fourierspacing        = 0.12
2

I wonder if anyone has used these setting?

3

I expect a bit longer cut-offs to be a bit faster. I would suggest:

rvdw                  = 1.0
rcoulomb              = 1.0
fourierspacing        = 0.125

Note that I don’t know if CHARMM36 is compatible with LJ-PME for all systems.