GROMACS version:
GROMACS modification: Yes/No
Hi.
I want to implement TraPPE-UA in gromacs.
So, I want to truncate vdw interactions at rvdw=1.2 nm and then use only tail corrections without shifting the potential. Should I use the mdp options displayed below?
cutoff-scheme = Verlet
verlet-buffer-tolerance = -1
rlist = 1.4 ; cutoff distance for long range neighbor list
; Options for vdW
vdwtype = cut-off ; method for van der Waals
rvdw = 1.2 ; cutoff (nm)
vdw-modifier = None
DispCorr = EnerPres
If I set “vdw-modifier = None”, does it take into account rvdw? Or are the interactions calculated for all pairs in the neighbor list?
Thank you in advance.