Hi, reduced units works for LJ particles only. I am not sure if it works when you include electrostatics. When you set charge = 1 it is 1electronic charge. I would suggest not to use the reduced units for LJ in this scenario.
Amit On Fri, Jul 29, 2011 at 8:05 AM, Alex Marshall <amars...@uwo.ca> wrote: > Hi all, > > I'm trying to calculate the force on one particle and the total > electrostatic energy of my system, which consists of a lattice of 25 evenly > spaced charges in the xy plane and a single charge in the center above to > preserve charge neutrality. The reference values I have been given are in > dimensionless units, so I am tasked with either converting my output to > dimensionless units or having gromacs work in reduced units from the get go. > I have set the mass of each charge to 1, the magnitude of the charge on each > particle to 1, and the values of the C6 and C12 parameters in my itp file to > 4.0, since I'm just using gmx.ff for this (hopefully simple) calculation. > I've turned off temperature coupling because this is purely a test of the > handling of electrostatics with 3D Ewald summation plus the correction for > slab geometry. However, the force and energy I calculate are still quite far > from the reference values. Have I missed anything if I want my output to be > in dimensionless units? > > Thanks, > Alex > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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