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?
Pressure coupling parameters: Pcoupl = berendsen pcoupltype = isotropic tau_p = 1.0 ref_p = 1.0 compressibility = 4.5e-5
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