[gmx-users] Re: openmm

[Justin A. Lemkul]

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

-- 
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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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