Hi All, I really need to know how to apply long range LJ correction to calculate surface tension of TIP4P/2005 water. I can get 65 dyn even i use vdw cut-off = 1.4 nm, but from the reference people can get 69 dyn. I included the LJ Long range LJ correction using the following .mdp, please note that i used: DispCorr = EnerPres, which means i included the long range LJ correction for energy and pressure, but why i can get only 65 dyn for surface tension. I can see Disper. corr. in the .log file, but i saw Table routines are used for coulomb: TRUE Table routines are used for vdw: FALSE I spend two weeks on this ,but still failed to know the reason, because only myself do MD in my department. Can anyone help??
title = Yo cpp = /usr/bin/cpp include = define = integrator = md tinit = 0 dt = 0.001 nsteps = 5000000 init_step = 0 comm-mode = Linear nstcomm = 1 comm-grps = bd-fric = 0 ld-seed = 1993 niter = 20 nstxout = 5000 nstvout = 8000 nstfout = 8000 nstcheckpoint = 1000 nstlog = 5000 nstenergy = 5000 nstxtcout = 500 xtc-precision = 1000 xtc-grps = energygrps = nstlist = 5 ns_type = grid pbc = xyz rlist = 1.4 domain-decomposition = no coulombtype = PME rcoulomb-switch = 0 rcoulomb = 1.4 epsilon-r = 1 vdw-type = Cut-off rvdw-switch = 0 rvdw = 1.4 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no gb_algorithm = Still nstgbradii = 1 rgbradii = 2 gb_saltconc = 0 implicit_solvent = No Tcoupl = v-rescale tc-grps = System tau_t = 0.1 ref_t = 300 Pcoupl = no Pcoupltype = isotropic tau_p = 1 compressibility = 4.5e-5 ref_p = 1.0 andersen_seed = 815131 annealing = no annealing_npoints = annealing_time = annealing_temp = gen_vel = yes gen_temp = 300 gen_seed = 1993 constraints = none constraint-algorithm = Lincs unconstrained-start = no Shake-SOR = no shake-tol = 1e-04 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 morse = no
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