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?
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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