[gmx-users] pressure scaling

sadhna sadhana at che.iitb.ac.in
Sun Mar 14 12:40:01 CET 2004

hi all,
       I am doing high temperature simulations(400k) at constant
pressure(15bar, to keep water in liquid state)
the parameters in mdp file are:
Pcoupl                   = Berendsen
Pcoupltype               = Isotropic
tau_p                    = 1.0
compressibility          = 4.5e-5
ref_p                    = 15.0
i varied 15 to 25 bars am geeting same kind of results

step 61 Warning: pressure scaling more than 1%, mu: 1.03451 1.03451

Step 62  Warning: pressure scaling more than 1%, mu: 1.21326e+09
1.21326e+09 1.21326e+09
Warning: 1-4 interaction at distance larger than 1
step 63 Warning: pressure scaling more than 1%, mu: inf inf inf

Warning: Only triclinic boxes with the first vector parallel to the x-axis
and the second vector in the xy-plane are supported.
         Box (3x3):
            Box[    0]={         nan,          nan,          nan}
            Box[    1]={         nan,          nan,          nan}
            Box[    2]={         nan,          nan,          nan}
         Can not fix pbc.

Sadhna Joshi
Research Scholar
Dept of Chemical Engg
Indian Institute of Technology,Powai

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