[gmx-users] relative weight between the direct space sum and reciprocal space sum

[Argyrios Karatrantos]

HI, 

according to the 3.2 gromacs manual , the ewald_rtol parameter is the relative strength of the electrostatic interaction at the cut off, decreasing this gives a more accurate direct sum, but a less accurate reciprocal sum(p. 81).
The beta parameter is the parameter that determines the relative weight between the direct sum and reciprocal sum(p.55) but i don't think you can set the beta parameter in gromacs 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20061206/edbde621/attachment.html>