[gmx-users] Note of geometric combination rules in LJ-PME
bdmkhtn at yahoo.com
Mon Feb 29 15:51:15 CET 2016
Recently I got this Note in my enegy minimization (l-bfgs) step. I am using 5.1.1 version.
You are using geometric combination rules in LJ-PME, but your non-bonded C6 parameters do not follow these rules. This will introduce very small errors in the forces and energies in your simulations. Dispersion correction will correct total energy and/or pressure for isotropic systems, but not forces or surface tensions.
Here is my part of em_l-bfgs.mdp option.
cutoff-scheme = verletnstlist = 10ns-type = gridpbc = xyzrlist = 1.2; Electrostaticscoulombtype = PMErcoulomb = 1.2; van der Waalsvdwtype = pmervdw-switch = 1.0rvdw = 1.2; Apply long range dispersion corrections for Energy and PressureDispCorr = EnerPres; Spacing for the PME/PPPM FFT gridfourierspacing = 0.12; EWALD/PME/PPPM parameterspme_order = 4ewald_rtol = 1e-05epsilon_surface = 0; Temperature and pressure coupling are off during EMtcoupl = nopcoupl = no
Please, any suggestion to get rid of this Note! Thank you Hatan
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