Dear all:
I have a question about the appropriate cut-off usage in implicit
solvent simulation. After googling for a while, I found most
references mentioning using non cut-off for these type of simulations.
For non cut-off, I assume in gromacs using the following parameters:
coulombtype = Cut-off
vdwtype = Cut-off
nstype = grid
nstlist = 0
rlist = 0
rcoulomb = 0
rvdw = 0
; implicit solvent options
implicit_solvent = GBSA
gb_epsilon_solvent = 80
gb_algorithm = OBC
rgbradii = 0 ; need to be equal to rlist
But the problem is with this set up, I will always get a "Segmentation
fault" with gromacs VERSION 4.5-beta2.
Is this supposed to be a bug or for this version, I can only use a
large cutoff?
Thanks,
Bin
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