[gmx-users] The Cut-off for coulombtype heat up the water system?

[Yanmei Song]

Dear Users:

I was running a system by non-equilibrium MD using a plain Cut-off for the
electrostatics:

title               =  water
cpp                 =  /lib/cpp
constraints         =  all_bonds
integrator          =  md
dt                  =  0.004   ; ps !
nsteps              =  500000  ; total 8ns.
nstcomm             =  1
nstxout             =  50000
nstvout             =  50000
nstfout             =  0
nstlog              =  5000
nstenergy           =  5000
nstxtcout           =  25000
nstlist             =  10
ns_type             =  grid
pbc                 =  xyz
coulombtype         =  Cut-off
rlist               =  0.8
rcoulomb            =  0.9
rvdw                =  0.8
fourierspacing      =  0.12
ewald_rtol          =  1e-5
;nemd
cos_acceleration    =  0.005
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc_grps             =  SOL
tau_t               =  0.1
ref_t               =  300
; Energy monitoring
energygrps          =  SOL
; Isotropic pressure coupling is now on
Pcoupl              =  berendsen
pcoupltype          =  isotropic
;pc-grps            =  SOL
tau_p               =  1.0
ref_p               =  1.0
compressibility     =  4.5e-5

; Generate velocites is off at 300 K.
gen_vel             =  yes
gen_temp            =  300.0
gen_seed            =  100000

I can not figure out where I did wrong, the temperature of the system is
303.54 after 5ns run ( the temperature turns to 303 in 500ps). Thanks for
the help in advance!
-- 
Yanmei Song
Ph.D. Candidate
Department of Chemical Engineering
Arizona State University
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