[gmx-users] Note of geometric combination rules in LJ-PME

badamkhatan togoldor bdmkhtn at yahoo.com
Mon Feb 29 15:51:15 CET 2016

Dear GmxUsers,

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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