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

Argyrios Karatrantos axk47 at psu.edu
Wed Dec 6 23:40:35 CET 2006


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 
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