<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Hi All,<br><br>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.<br>I included the LJ Long range LJ correction using the following .mdp, <br>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<br>Table routines are used for coulomb: TRUE<br>Table routines are used for vdw: FALSE<br>I spend two weeks on this ,but still failed to know the reason, because only myself do MD in my department. Can anyone help??<br><br>title = Yo<br>cpp&
nbsp; = /usr/bin/cpp<br>include = <br>define = <br>integrator = md<br>tinit = 0<br>dt = 0.001<br>nsteps = 5000000<br>init_step = 0<
br>comm-mode = Linear<br>nstcomm = 1<br>comm-grps = <br>bd-fric = 0<br>ld-seed = 1993<br>niter = 20<br>nstxout = 5000<br>nstvout = 8000<br>nstfout &nb
sp; = 8000<br>nstcheckpoint = 1000<br>nstlog = 5000<br>nstenergy = 5000<br>nstxtcout = 500<br>xtc-precision = 1000<br>xtc-grps = <br>energygrps = <br>nstlist = 5<br>ns_type &
nbsp; = grid<br>pbc = xyz<br>rlist = 1.4<br>domain-decomposition = no<br>coulombtype = PME<br>rcoulomb-switch = 0<br>rcoulomb = 1.4<br>epsilon-r = 1<br>vdw-type = Cut-off<br>rvdw-switch = 0<b
r>rvdw = 1.4<br>DispCorr = EnerPres<br>table-extension = 1<br>fourierspacing = 0.12<br>fourier_nx = 0<br>fourier_ny = 0<br>fourier_nz = 0<br>pme_order = 4<br>ewald_rtol = 1e-05<br>ewald_geometry &nb
sp; = 3d<br>epsilon_surface = 0<br>optimize_fft = no<br>gb_algorithm = Still<br>nstgbradii = 1<br>rgbradii = 2<br>gb_saltconc = 0<br>implicit_solvent = No<br>Tcoupl = v-rescale<br>tc-grps = System<br>tau_t &nbs
p; = 0.1<br>ref_t = 300<br>Pcoupl = no<br>Pcoupltype = isotropic<br>tau_p = 1<br>compressibility = 4.5e-5<br>ref_p = 1.0<br>andersen_seed = 815131<br>annealing = no<br>annealing_npoints
= <br>annealing_time = <br>annealing_temp = <br>gen_vel = yes<br>gen_temp = 300<br>gen_seed = 1993<br>constraints = none<br>constraint-algorithm = Lincs<br>unconstrained-start = no<br>Shake-SOR = no<br>shake-tol = 1e-04<
br>lincs-order = 4<br>lincs-iter = 1<br>lincs-warnangle = 30<br>morse = no<br><br><br><br><br><br><br><br><br><br><br><br></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>