Hi, Just wanted to see if anyone had any thoughts...
For more information, if I use: wall-ewald-zfac = 3 E-z = 1 5 0 The electric field from ionic liquid has a magnitude of 7.5 V/nm in the opposite direction to the applied electric field. This makes no sense to me at all. With wall-ewald-zfac = 5 E-z = 1 5 0 The ionic liquid E is -6.2 With wall-ewald-zfac = 10 E-z = 1 5 0 The electric field is still slightly above the expected 5 V/nm. The dimensions of the box is about 5x5x20 nm3. Reading various sources say that the wall factor should not matter as long as it is sufficiently large (x3) but in my case it seems to matter a lot. Should I report this as a bug or do you think I can investigate this further? Best Regards, Dan <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Wed, Nov 8, 2017 at 11:37 AM, Dan Gil <dan.gil9...@gmail.com> wrote: > Hello, > > I am studying room-temperature ionic liquids in slab geometry and I am > experiencing that I cannot get rid of the interactions between periodic > images in the z-direction. Is there something wrong with what I am doing or > is this inevitable? > > The reason I think this is because when I change "wall-ewald-zfac" the > results change also. > > Gromacs 5.1 > - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - > ;Integration Method and Parameters > integrator = md > nsteps = 4000000 > dt = 0.002 > nstenergy = 100 > nstcalcenergy = 100 > nstlog = 5000 > > ;Output Control > nstxout = 100 > nstvout = 10000000 > > ;Cutoff Schemes > cutoff-scheme = verlet > rlist = 1.0 > vdw-type = cut-off > rvdw = 1.0 > DispCorr = EnerPres > > ;Coulomb interactions > coulombtype = pme > rcoulomb = 1.0 > fourierspacing = 0.4 > > ;Constraints > constraints = all-bonds > > ;Temperature coupling > gen-vel = yes > tcoupl = v-rescale > tc-grps = System > tau-t = 0 > ref-t = 300 > > ;Walls > pbc = xy > nwall = 2 > wall-type = 10-4 > ewald-geometry = 3dc > wall-atomtype = cp cm > wall-density = 5 5 > wall-ewald-zfac = 10 > > ;Electric Field > ;Cosine with freq=0, Field V/nm, Phase=n/a > E-z = 1 0 0 > - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - > > Best Regards, > > Dan > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
