[gmx-users] Different in Pressure

[chiloo Laohpongspaisan]

Dear all,
 
As you suggested, to use Gromacs 3.2.1 for continuing trajectory. It seems to be good that all the energies and some properties are equal, except pressure. You can see below that i mark the pressure value. Is it significant ? and how can i do to adjust the pressure which will be equal as the other properties. (And the next is my input file that i use)  
 
the previous file
             Step           Time         Lambda
         500000     1000.00006        0.00000
   Rel. Constraint Deviation:  Max    between atoms     RMS
       Before LINCS         0.080067  14445  14446   0.025450
        After LINCS         0.000122    404    407   0.000008
   Energies (kJ/mol)
          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.          LJ-14
    2.00835e+04    2.56519e+03    4.14071e+03    8.06361e+02    3.94693e+03
     Coulomb-14        LJ (SR)   Coulomb (SR)   Coulomb (LR)      Potential
    1.95655e+04    1.31344e+03   -2.14504e+05   -1.01600e+05   -2.63682e+05
    Kinetic En.   Total Energy    Temperature Pressure (bar)
    4.58780e+04   -2.17805e+05    3.12032e+02    1.52697e+02
 
the 2nd file
Energies (kJ/mol)
          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.          LJ-14
    2.00835e+04    2.56519e+03    4.14071e+03    8.06361e+02    3.94693e+03
     Coulomb-14        LJ (SR)   Coulomb (SR)   Coulomb (LR)      Potential
    1.95655e+04    1.31344e+03   -2.14504e+05   -1.01600e+05   -2.63682e+05
    Kinetic En.   Total Energy    Temperature Pressure (bar)
    4.58780e+04   -2.17805e+05    3.12032e+02    1.52337e+02
           Step           Time         Lambda
         500100     1000.20007        0.00000
....................................................................................................................................
My input file:
title               = M2 in dmPC
cpp                 =  /lib/cpp
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002    ; ps !
nsteps              =  500000   ; total 1000 ps = 1 ns !
nstcomm             =  1
nstxout             =  250
nstvout             =  1000
nstfout             =  0
nstlog              =  100
nstenergy           =  100
nstlist             =  10
ns_type             =  grid
rlist               =  1.2
coulombtype         =  PME
rcoulomb            =  1.2
rvdw                =  1.2
pbc                 =  xyz
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps             =  Protein  DMPC  SOL  Na
tau_t               =  0.1      0.1   0.1  0.1
ref_t               =  310      310   310  310
; Energy monitoring
energygrps          =  Protein  DMPC  SOL  Na
; Isotropic pressure coupling is now on
Pcoupl              =  berendsen
Pcoupltype          = isotropic
tau_p               =  1.0
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is off at 300 K.
gen_vel             =  no
gen_temp            =  310.0



		
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