[gmx-users] cutoff for implicit solvent in gromacs4.5

BIN ZHANG zhngbn at gmail.com
Sun Aug 8 22:36:39 CEST 2010

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?


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