Hello,
I am simulating a box of water (TIP3P ) in a box of 3nm*3*3nm.My
simulations are 100ns each. I am using different cut-off. i.e
vdw-type = switch
rvdw-switch = 0.8
rvdw = 1.0, 1.2 and 1.3
and these are my parameters for Pressure coupling":
Pcoupl = Parrinello-Rahman
Pcoupltype = isotropic
tau_p = 2.0
compressibility = 4.5e-5
ref_p = 1.0
Now after my simulations, when I use g_energy to extract average
pressure I get different values for all three cut-offs.
For the cut-off of 1.0nm, the average value doesn't converge to 1.0atm
but it is rather ~2.1atm, for 1.2cut off the avg. pressure is ~1.7 and
for 1.3cut off avg. pressure is ~1.03. I don't understand why the
pressure is not converging to 1.0atm for the cut-off of 1.0nm.. All
the parameters are exactly the same, the only difference between these
simulations are the cut-off values. Could anyone please give me some
insight on how the pressure coupling works and if this behaviour seems
normal?
Thanks.
Nisha Patel
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