[gmx-users] problem about distance restraint in REMD simulation

[曾娟]

Dear Users:

I have a system with four distance restraints to maintain a hydrogen-bonding network in REMD simulation. While when I applied the distance restraint, the REMD simulation is only ok when applied single CPU for each replica. When I applied more than one CPU for each replica, there are error message like this: "Time or ensemble averaged or multiple pair distance restraints do not work (yet) with domain decomposition, use particle decomposition (mdrun option -pd)". But the "-pd" option can not solve the problem. I have also read some archives, but still unknow how to solve the problem. Can you give me some advices. Thanks!
My file added distance restraint is:
; distance restraints for r_46_&_N_or_r_50_&_O of Protein in water
[ distance_restraints ]
;   i     j ? label      funct         lo        up1        up2     weight
  409   467 1     0          1   0.210000   0.390000    0.50000          1
  421   464 1     1          1   0.210000   0.390000    0.50000          1
  423   440 1     2          1   0.210000   0.390000    0.50000          1
  425   447 1     3          1   0.210000   0.390000    0.50000          1
And my mdp file is :
cpp            = /usr/bin/cpp
integrator     = md
define         = -DPOSRES
dt              = 0.0025
nsteps          = 600000000
constraints     = hbonds
disre           = simple
disre-fc        = 1000
nstxout         = 0
nstvout         = 0
nstxtcout       = 600
xtc_grps        = Protein
nstlog          = 600
nstenergy       = 600
nstlist           = 5
ns_type           = grid
rlist             = 0.9 
coulombtype       = PME
rcoulomb          = 0.9
vdwtype           = cut-off
rvdw              = 0.9
DispCorr          = EnerPres
Tcoupl              = v-rescale
tc_grps             =  system
tau_t               =  0.2
ref_t               =  290.0
Pcoupl              = no
gen_vel             = no


Juan