[gmx-users] relative weight between the direct space sum and reciprocal space sum
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users