[gmx-users] Inaccurate pressure readings
dsfrost at cableone.net
Thu Jan 20 23:24:23 CET 2011
from -1000 to 1000, depending on the system. The simulation box is 8x8x8 nm
(roughly) and contains about 12,000 atoms
On Thu, Jan 20, 2011 at 3:09 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Denny Frost wrote:
>> I am running a variety of NPT simulations with polar, non-polar, and ionic
>> compounds. Although my results for density agree well with experimental
>> values, the pressures I get from g_energy are off by 1 to 3 orders of
>> magnitude. In the log file, the pressure fluctuates around a lot from -400
>> to 400 bar, which seems to be normal according to other posts on this list,
>> but the average (which is what g_energy gives me) is not 1.0 bar, as I
>> specified. Does anyone know how to correct this problem?
> What is the average value you're getting? How long are your simulations?
> Pressure coupling parameters:
>> Pcoupl = berendsen
>> pcoupltype = isotropic
>> tau_p = 1.0
>> ref_p = 1.0
>> compressibility = 4.5e-5
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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