[gmx-users] Neigborsearching, Electrostatics and vdw options

[ahmet yıldırım]

Dear users,

I have two configuration as the following related to Neigborsearching,
Electrostatics and vdw options. I checked the literature:
Generally the rlist, rcoulomb and rvdw have used as the following.
rlist=1
rcoulomb=0.8
rvdw=1.4

*Is there much difference between the following two options in the
calculation/the results? Is there one significant difference between the
two options. If yes, then what is it? What is relationship between rlist,
nstlist and rvdw/rcoulomb?*

Furthermore,
fourierspacing         = 0.16
or
fourierspacing         = 0.12
*difference between these two options?*

*1.choice*
.....
; NEIGHBORSEARCHING PARAMETERS
nstlist                 = 5
ns-type               = Grid
pbc                    = xyz
*rlist                    = 1.0  *

; OPTIONS FOR ELECTROSTATICS AND VDW
coulombtype              = PME
pme_order                = 4
fourierspacing          = 0.16
*rcoulomb                 = 1.0*
vdw-type                 = Cut-off
*rvdw                       = 1.0*
...

*2.choice*
..
; NEIGHBORSEARCHING PARAMETERS
nstlist                  = 5
ns-type                = Grid
pbc                      = xyz
*rlist                     = 0.9   *

; OPTIONS FOR ELECTROSTATICS AND VDW
coulombtype           = PME
pme_order              = 4
fourierspacing         = 0.16
*rcoulomb                 = 0.9   *
vdw-type                 = Cut-off
*rvdw                       = 1.4    *
...

Thanks in advance
-- 
Ahmet Yıldırım
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