Andrew DeYoung wrote:
Hi,
Does the parameter ewald_rtol affect PME electrostatics (coulombtype = PME),
or does ewald_rtol only affect Ewald electrostatics (coulombtype = Ewald)?
In the manual description of the .mdp parameters
(http://manual.gromacs.org/current/online/mdp_opt.html#el), it says in the
Ewald section, "The relative accuracy of direct/reciprocal space is
controlled by ewald_rtol." Similarly, page 100 of the manual says, "The
ewald_rtol parameter is the relative strength of the electrostatic
interaction at the cut-off. Decreasing this gives you a more accurate direct
sum, but a less accurate reciprocal sum."
However, I do not see ewald_rtol specifically discussed in any of the manual
sections on PME. Does this mean that ewald_rtol is only relevant for the
(normal, classical) Ewald sum electrostatics?
It is related to PME.
http://lists.gromacs.org/pipermail/gmx-users/2009-February/039806.html
There are a number of other discussions about it in the list archive; I'd
suggest you have a look.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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