Alan wrote:
Ok, I tried.
Can someone tell how to have in a mdp file this combination (in order
to satisfy gromacs openmm) without raising a error in grompp?
ns_type = simple
pbc = no
coulombtype = Reaction-Field
Whatever I try I get:
ERROR: Twin-range neighbour searching (NS) with simple NS algorithm
not implemented
<snip>
rlist = 1.0
rcoulomb = 1.2
rvdw = 1.2
You need to set rlist = rcoulomb = rvdw, otherwise, by definition, you have a
twin-range setup.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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