[gmx-users] Re: Turning off electrostatics between groups using custom tables?

Smitty mds322 at drexel.edu
Mon Sep 3 16:35:35 CEST 2012

Erik Marklund wrote
> 2 sep 2012 kl. 20.47 skrev Smitty:
> Why would you have 1-4 interactions for monoatomic species? Or between
> different molecules for that matter?
> -----------------------------------------------
> Erik Marklund, PhD
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,    75124 Uppsala, Sweden
> phone:    +46 18 471 6688        fax: +46 18 511 755
> erikm at .uu
> http://www2.icm.uu.se/molbio/elflab/index.html

Thanks Erik, I don't know what I was thinking. However, when I was checking
for consistency between K+K+ dynamics for the table-based run and my
standard run, I find that my radial distribution functions are significantly
different? Attached are two examples (.xvg) 
rdf_K+K+_fromstdrun.xvg  . So it seems I am still have some problems. Thanks
to both you and mark for all of the help.


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