[gmx-users] NVE of water

[Andrea]

Dear users,

for test purposes in order to set up a bigger system, I try to run NVE
simulations of SPC water, but the energy increases very rapidely. My guess
is that the cutoffs I use are not good for water. I that the case ( I would
be grateful for a good reference for suitable SPC water parameters) or do I
miss something else?
My parameter file for the NVE is:

title                    = NVE
cpp                      = /lib/cpp
integrator               = md
dt                       = 0.002       ; ps ! = 2 fs
nsteps                   = 50000       ; total 100 ps
nstxout                  = 5000
nstvout                  = 5000
nstxtcout                = 0
nstlog                   = 5000
nstenergy                = 5000
nstlist                  = 10
ns_type                  = grid
rlist                    = 1.1

unconstrained-start      = yes
constraints              = all-bonds
constraint_algorithm     = shake
shake_tol                = 0.0001
;VdW
vdwtype                  = Switch
rvdw                     = 1.0  ; rvdw+ (0.1:0.3)=  rlist
rvdw_switch              = 0.9
gen_vel                  = no   ; yes
gen_temp                 = 300
gen_seed                 = -1
;Temperature coupling
tc_grps                  = system
tcoupl                   = no   ;nose-hoover
tau_t                    = 0.1
ref_t                    = 300
;Pressure coupling
pcoupl                   = no
optimize_fft             = yes

Any suggesions are really welcome.

Thank you.

Regards,
Andrea Muntean
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