[gmx-users] Parameters

[andrea hanna]

Dear users,

I have performed a number of simulations using the ffG43a2 ff in 3.2.1 and
the following parameters (only a few are given):

; RUN CONTROL PARAMETERS
integrator               = md
tinit                    = 0
dt                       = 0.002
nsteps                   = 125000
comm-mode                = Linear
nstcomm                  = 1

nstlist                  = 10
ns-type                  = Grid
pbc                      = xyz
rlist                    = 1.0
domain-decomposition     = no

coulombtype              = PME
rcoulomb-switch          = 0
rcoulomb                 = 1.0
epsilon-r                = 1
vdw-type                 = Cut-off
rvdw-switch              = 0
rvdw                     = 1.0

I recently noticed from the manual that the nstlist should be 5 with gromos
96 ff. I have a couple of questions.
1. should this be 5 with a 0.001 timestep or with a 0.002 timestep
2. As I have done a lot of work using these parameters I was really looking
for some suggestions/advice as to whether I can use any of my data - I;m
really clinging onto hope here! And as to how 'badly' this choice/mistake
will have affected my work.

Thanks,
Les
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